GENERAL INFO

Title: /Principal_dataset/3m 3m-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328607
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H12N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C15 1.759795
S2 C13 1.759373
N3 C16 1.372309
N3 H20 1.007928
N3 H21 1.026961
N4 H23 1.007655
N4 H22 1.029667
N4 C10 1.365210
O5 C19 1.267445
O6 C9 1.268536
C7 C18 1.516235
C7 C37 1.500917
C7 H24 1.099879
C7 C8 1.510634
C8 C9 1.428005
C8 C10 1.391528
C9 N11 1.366690
C10 N12 1.349585
N11 C13 1.334209
N12 C13 1.342014
N14 C16 1.346554
N14 C15 1.343061
C15 N17 1.333256
C16 C18 1.390954
N17 C19 1.367752
C18 C19 1.425371
C25 C26 1.386788
C25 H32 1.085880
C25 C27 1.399286
C26 H33 1.085074
C26 C30 1.387443
C27 C28 1.400872
C27 C31 1.460516
C28 H36 1.084477
C28 C29 1.384051
C29 H35 1.085103
C29 C30 1.391132
C30 H34 1.084399
C31 H38 1.087707
C31 C37 1.334512
C37 H39 1.087011

Solvation input

CPCM Dielectric -0.87010273Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1929.58655568 Eh
Nuclear Repulsion 2596.53702675 Eh
Electronic Energy -4526.12358243 Eh
One Electron Energy -7901.91742016 Eh
Two Electron Energy 3375.79383774 Eh
Potential Energy -3851.74166258 Eh
Kinetic Energy 1922.15510690 Eh
Virial Ratio 2.00386621

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.95477 -2.54943 3.40534
y 3.46979 -1.91573 1.55406
z 24.15867 -11.46564 12.69302
μ [Debye] 33.63676

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -70.912005 0.00 0 0.0000
1 singlet -70.797733 3.11 25080 398.735 4.50E-03 1.93E-01 -3.12E-02 -1.44E-01 2.43E-01
2 singlet -70.781191 3.56 28710 348.312 6.36E-02 -9.49E-02 -1.76E-01 -8.30E-01 8.54E-01
3 singlet -70.775408 3.72 29979 333.566 1.67E-03 1.08E-02 -4.20E-02 -1.28E-01 1.35E-01
4 singlet -70.774906 3.73 30090 332.344 1.51E-02 -1.62E-03 1.07E-01 3.92E-01 4.06E-01
5 singlet -70.772840 3.79 30543 327.410 1.48E-02 3.47E-01 -1.25E-01 -1.54E-01 4.00E-01
6 singlet -70.771618 3.82 30811 324.560 6.08E-03 -9.18E-02 8.72E-02 2.21E-01 2.54E-01
7 singlet -70.766467 3.96 31942 313.074 6.61E-02 -2.00E-01 1.35E-01 -7.89E-01 8.25E-01
8 singlet -70.761618 4.09 33006 302.979 3.93E-02 8.13E-02 6.09E-01 -1.19E-01 6.26E-01
9 singlet -70.760676 4.12 33213 301.093 3.74E-02 -1.68E-01 -5.66E-01 -1.49E-01 6.09E-01
10 singlet -70.759687 4.14 33430 299.139 9.63E-03 -2.16E-01 1.59E-02 2.18E-01 3.08E-01
11 singlet -70.757672 4.20 33872 295.232 1.43E-02 -2.60E-01 1.79E-01 1.99E-01 3.73E-01
12 singlet -70.756852 4.22 34052 293.672 6.88E-03 2.51E-01 -4.86E-02 -2.84E-02 2.57E-01
13 singlet -70.755209 4.27 34413 290.594 2.67E-01 1.54 -3.26E-01 -2.19E-01 1.59
14 singlet -70.754469 4.29 34575 289.230 2.26E-02 -5.91E-02 -1.33E-01 -4.41E-01 4.64E-01
15 singlet -70.753333 4.32 34824 287.160 3.58E-03 1.82E-01 2.60E-02 -4.12E-03 1.83E-01
16 singlet -70.752983 4.33 34901 286.527 2.47E-01 1.41 -4.17E-02 -5.62E-01 1.52
17 singlet -70.752173 4.35 35079 285.076 1.15E-01 2.54E-01 2.42E-01 9.78E-01 1.03
18 singlet -70.751925 4.36 35133 284.634 7.28E-03 1.87E-01 -4.76E-03 1.82E-01 2.61E-01
19 singlet -70.751570 4.37 35211 284.003 2.06E-02 3.25E-01 -1.24E-01 -2.68E-01 4.39E-01
20 singlet -70.751360 4.37 35257 283.633 4.36E-01 4.17E-02 4.26E-01 1.97 2.01
21 singlet -70.750554 4.39 35434 282.217 6.85E-02 7.65E-01 -1.48E-02 -2.25E-01 7.98E-01
22 singlet -70.750492 4.39 35448 282.108 1.42E-02 1.75E-01 6.69E-02 3.11E-01 3.63E-01
23 singlet -70.748460 4.45 35894 278.603 5.72E-02 2.49E-01 -1.01E-01 -6.73E-01 7.24E-01
24 singlet -70.745650 4.53 36511 273.896 5.10E-02 -2.02E-01 -1.02E-01 -6.39E-01 6.78E-01
25 singlet -70.744568 4.56 36748 272.127 3.07E-02 -1.34E-01 -4.50E-01 -2.34E-01 5.25E-01
26 singlet -70.744094 4.57 36852 271.359 1.39E-02 1.18E-01 3.06E-01 1.29E-01 3.52E-01
27 singlet -70.743889 4.57 36897 271.029 1.65E-02 -7.50E-02 -2.18E-01 3.06E-01 3.84E-01
28 singlet -70.742539 4.61 37193 268.869 4.82E-04 -8.88E-03 -6.42E-02 8.00E-03 6.53E-02
29 singlet -70.742006 4.63 37310 268.026 2.68E-02 2.46E-01 -2.30E-01 3.51E-01 4.86E-01
30 singlet -70.740681 4.66 37601 265.953 3.12E-02 -5.17E-02 8.15E-02 -5.14E-01 5.23E-01
31 singlet -70.740127 4.68 37723 265.096 3.31E-03 -1.44E-01 9.03E-02 -6.96E-03 1.70E-01
32 singlet -70.739876 4.68 37778 264.709 1.50E-03 -1.41E-02 -5.27E-02 -1.00E-01 1.14E-01
33 singlet -70.739761 4.69 37803 264.532 4.85E-03 -1.75E-01 2.19E-02 1.05E-01 2.05E-01
34 singlet -70.738576 4.72 38063 262.725 5.82E-02 -1.85E-01 2.12E-02 6.84E-01 7.09E-01
35 singlet -70.738394 4.72 38103 262.449 4.39E-02 1.92E-01 -5.19E-01 -2.68E-01 6.16E-01
36 singlet -70.737808 4.74 38232 261.566 2.58E-03 2.74E-02 1.28E-01 -7.03E-02 1.49E-01
37 singlet -70.736850 4.77 38442 260.136 5.96E-03 5.22E-02 2.18E-01 -2.05E-02 2.25E-01
38 singlet -70.736101 4.79 38606 259.028 5.23E-02 -3.27E-01 1.61E-01 -5.59E-01 6.68E-01
39 singlet -70.735533 4.80 38731 258.195 8.02E-03 -1.22E-01 -1.74E-01 -1.51E-01 2.61E-01
40 singlet -70.735331 4.81 38775 257.900 1.15E-02 -2.55E-01 -1.63E-01 -7.77E-02 3.13E-01
41 singlet -70.735092 4.81 38828 257.551 3.14E-02 -4.71E-01 -1.62E-01 -1.34E-01 5.16E-01
42 singlet -70.734431 4.83 38973 256.593 1.45E-02 1.11E-01 -3.20E-01 8.69E-02 3.50E-01
43 singlet -70.734378 4.83 38984 256.516 1.52E-02 -1.71E-01 -1.75E-01 -2.61E-01 3.58E-01
44 singlet -70.733711 4.85 39131 255.556 2.70E-02 -2.33E-01 -2.56E-01 -3.27E-01 4.76E-01
45 singlet -70.732797 4.88 39331 254.252 1.68E-02 2.42E-02 -2.96E-01 -2.28E-01 3.75E-01
46 singlet -70.732446 4.89 39408 253.755 1.68E-02 3.71E-01 4.04E-02 -2.64E-02 3.75E-01
47 singlet -70.732344 4.89 39431 253.612 1.66E-02 1.68E-01 1.51E-02 3.31E-01 3.72E-01
48 singlet -70.730936 4.93 39740 251.640 8.37E-03 1.53E-02 -2.50E-01 -7.89E-02 2.63E-01
49 singlet -70.730001 4.95 39945 250.346 5.84E-02 5.59E-01 -2.08E-01 -3.53E-01 6.94E-01
50 singlet -70.729093 4.98 40144 249.104 3.56E-02 1.23E-01 1.86E-01 -4.91E-01 5.40E-01
51 singlet -70.728915 4.98 40183 248.861 3.63E-03 1.27E-01 -2.85E-03 1.15E-01 1.72E-01
52 singlet -70.728587 4.99 40255 248.417 2.02E-02 2.90E-01 6.01E-02 2.78E-01 4.06E-01
53 singlet -70.728299 5.00 40319 248.027 9.15E-03 -1.16E-01 2.33E-01 8.05E-02 2.73E-01
54 singlet -70.727866 5.01 40414 247.444 1.74E-02 2.63E-01 -1.44E-02 2.68E-01 3.76E-01
55 singlet -70.727576 5.02 40477 247.055 8.52E-03 -3.33E-02 9.06E-02 -2.44E-01 2.63E-01
56 singlet -70.727289 5.03 40540 246.671 1.38E-03 -9.99E-02 1.24E-02 -3.28E-02 1.05E-01
57 singlet -70.727168 5.03 40567 246.509 3.97E-02 -3.52E-02 -3.32E-02 5.66E-01 5.68E-01
58 singlet -70.726912 5.04 40623 246.168 4.32E-02 -4.68E-01 1.79E-01 3.14E-01 5.92E-01
59 singlet -70.726345 5.05 40747 245.417 7.95E-02 -8.01E-01 1.92E-02 -1.60E-02 8.01E-01
60 singlet -70.725366 5.08 40962 244.130 1.34E-02 2.27E-01 6.67E-02 2.27E-01 3.28E-01
61 singlet -70.725152 5.08 41009 243.850 9.69E-03 1.44E-01 9.12E-02 2.20E-01 2.78E-01
62 singlet -70.724570 5.10 41137 243.093 1.77E-02 3.70E-01 6.96E-02 9.53E-03 3.77E-01
63 singlet -70.723993 5.12 41264 242.346 6.00E-04 1.20E-02 -5.13E-02 -4.47E-02 6.92E-02
64 singlet -70.723310 5.13 41414 241.469 4.66E-04 -3.28E-02 1.40E-02 -4.93E-02 6.09E-02
65 singlet -70.722523 5.16 41586 240.467 2.22E-02 1.67E-01 -2.50E-01 2.92E-01 4.19E-01
66 singlet -70.722375 5.16 41619 240.279 1.60E-01 8.71E-02 5.31E-01 9.90E-01 1.12
67 singlet -70.721879 5.17 41728 239.652 1.52E-02 -1.51E-01 2.69E-01 1.58E-01 3.47E-01
68 singlet -70.721248 5.19 41866 238.860 2.78E-03 -1.99E-02 -1.31E-01 6.40E-02 1.47E-01
69 singlet -70.720961 5.20 41929 238.500 2.28E-03 4.70E-02 1.12E-01 5.65E-02 1.34E-01
70 singlet -70.720873 5.20 41948 238.391 2.44E-03 1.14E-02 1.02E-01 9.27E-02 1.38E-01
71 singlet -70.720751 5.20 41975 238.239 6.30E-03 2.18E-01 4.15E-02 1.02E-02 2.22E-01
72 singlet -70.720457 5.21 42040 237.872 1.78E-02 2.96E-01 2.16E-01 -7.53E-02 3.74E-01
73 singlet -70.719997 5.22 42141 237.304 1.65E-03 -4.08E-02 1.03E-02 1.05E-01 1.13E-01
74 singlet -70.719534 5.24 42242 236.733 1.69E-03 -5.70E-02 -9.96E-02 4.59E-03 1.14E-01
75 singlet -70.719181 5.25 42320 236.299 1.36E-03 2.11E-03 5.34E-02 8.81E-02 1.03E-01
76 singlet -70.718473 5.27 42475 235.434 5.38E-03 -1.82E-02 -2.02E-01 -1.90E-02 2.04E-01
77 singlet -70.717673 5.29 42651 234.465 7.74E-03 -3.11E-02 4.90E-02 2.37E-01 2.44E-01
78 singlet -70.717094 5.30 42778 233.769 2.78E-03 -3.91E-02 -3.17E-02 -1.37E-01 1.46E-01
79 singlet -70.716950 5.31 42809 233.596 7.71E-03 3.09E-02 -2.30E-01 7.11E-02 2.43E-01
80 singlet -70.716430 5.32 42924 232.975 5.29E-03 -1.69E-01 1.08E-01 1.15E-02 2.01E-01
81 singlet -70.715881 5.34 43044 232.322 3.66E-02 -2.29E-01 -4.75E-01 -2.82E-02 5.29E-01
82 singlet -70.715497 5.35 43128 231.869 1.77E-02 3.62E-01 2.81E-02 5.51E-02 3.67E-01
83 singlet -70.715137 5.36 43207 231.445 8.47E-03 1.95E-01 -1.49E-01 -6.09E-02 2.54E-01
84 singlet -70.714853 5.36 43270 231.111 9.24E-03 2.50E-01 5.49E-02 6.56E-02 2.65E-01
85 singlet -70.714773 5.37 43287 231.017 1.55E-02 6.01E-02 -3.36E-01 -3.34E-02 3.43E-01
86 singlet -70.714512 5.37 43344 230.713 7.91E-03 -1.58E-01 -1.86E-01 9.30E-04 2.45E-01
87 singlet -70.714316 5.38 43387 230.484 1.08E-02 2.25E-01 1.77E-01 1.81E-02 2.87E-01
88 singlet -70.713616 5.40 43541 229.671 4.31E-03 1.73E-01 4.66E-02 1.56E-02 1.80E-01
89 singlet -70.713497 5.40 43567 229.533 4.57E-03 1.39E-02 -1.27E-01 -1.34E-01 1.85E-01
90 singlet -70.713376 5.40 43594 229.394 4.08E-02 3.78E-01 3.91E-01 1.11E-01 5.55E-01
91 singlet -70.712991 5.42 43678 228.949 3.59E-03 2.53E-02 -6.13E-02 -1.50E-01 1.64E-01
92 singlet -70.712453 5.43 43796 228.332 1.80E-02 3.62E-01 6.64E-02 -1.56E-02 3.68E-01
93 singlet -70.712078 5.44 43879 227.904 1.99E-03 -3.14E-02 -1.08E-01 -4.63E-02 1.22E-01
94 singlet -70.711794 5.45 43941 227.580 1.69E-02 1.89E-01 2.30E-01 1.94E-01 3.56E-01
95 singlet -70.711773 5.45 43946 227.556 1.91E-03 8.19E-02 1.04E-02 8.66E-02 1.19E-01
96 singlet -70.711481 5.46 44010 227.225 4.94E-03 -4.48E-02 -1.72E-01 -7.22E-02 1.92E-01
97 singlet -70.710876 5.47 44142 226.542 9.08E-03 2.31E-01 5.83E-02 -1.03E-01 2.60E-01
98 singlet -70.710731 5.48 44174 226.378 2.22E-03 1.22E-01 -1.24E-02 3.84E-02 1.28E-01
99 singlet -70.710145 5.49 44303 225.721 4.60E-03 -1.66E-01 5.87E-02 5.42E-02 1.84E-01
100 singlet -70.710081 5.49 44317 225.650 1.02E-03 -3.91E-02 -7.78E-02 -3.15E-03 8.72E-02
101 singlet -70.709817 5.50 44375 225.355 7.60E-04 -1.74E-02 2.10E-02 6.99E-02 7.51E-02
102 singlet -70.709574 5.51 44428 225.085 9.61E-03 1.58E-01 1.31E-01 1.70E-01 2.66E-01
103 singlet -70.709345 5.51 44478 224.830 1.91E-03 -7.06E-02 -9.15E-02 2.86E-02 1.19E-01
104 singlet -70.708901 5.53 44576 224.338 5.45E-03 -1.57E-01 6.02E-02 -1.09E-01 2.00E-01
105 singlet -70.708605 5.53 44641 224.012 1.39E-02 -7.09E-02 -2.44E-01 -1.95E-01 3.20E-01
106 singlet -70.708446 5.54 44676 223.837 9.30E-03 -2.07E-01 8.54E-02 1.35E-01 2.61E-01
107 singlet -70.708067 5.55 44759 223.421 4.10E-03 -1.41E-01 9.49E-02 -3.63E-02 1.73E-01
108 singlet -70.707834 5.56 44810 223.166 9.98E-03 -1.51E-02 8.38E-02 -2.57E-01 2.70E-01
109 singlet -70.707314 5.57 44924 222.600 9.93E-04 4.26E-02 -3.91E-02 -6.26E-02 8.53E-02
110 singlet -70.707183 5.57 44953 222.458 5.84E-03 6.93E-02 1.35E-01 -1.39E-01 2.06E-01
111 singlet -70.706015 5.61 45209 221.195 1.80E-02 2.19E-01 2.88E-01 4.47E-03 3.62E-01
112 singlet -70.705718 5.61 45274 220.877 2.87E-02 1.22E-01 -3.08E-01 -3.14E-01 4.57E-01
113 singlet -70.705374 5.62 45350 220.510 1.39E-02 -2.58E-01 -5.55E-03 1.84E-01 3.17E-01
114 singlet -70.705236 5.63 45380 220.362 6.73E-02 -6.50E-01 -1.85E-01 1.76E-01 6.98E-01
115 singlet -70.705015 5.63 45429 220.127 1.00E-02 -2.47E-01 -8.13E-02 6.97E-02 2.69E-01
116 singlet -70.704883 5.64 45458 219.987 1.54E-02 2.41E-01 -1.86E-01 1.35E-01 3.34E-01
117 singlet -70.704504 5.65 45541 219.585 1.34E-02 -2.86E-02 2.37E-01 2.00E-01 3.11E-01
118 singlet -70.704369 5.65 45570 219.443 6.03E-03 4.15E-02 5.53E-02 1.96E-01 2.08E-01
119 singlet -70.704273 5.65 45592 219.341 7.80E-03 7.78E-02 1.43E-01 1.71E-01 2.37E-01
120 singlet -70.703650 5.67 45728 218.685 1.31E-02 -5.28E-02 -7.02E-02 2.94E-01 3.07E-01
121 singlet -70.703361 5.68 45792 218.382 3.38E-03 5.07E-02 -1.06E-01 -1.02E-01 1.56E-01
122 singlet -70.703185 5.68 45830 218.198 1.58E-02 2.46E-01 2.21E-01 6.43E-02 3.37E-01
123 singlet -70.702987 5.69 45874 217.991 5.22E-03 1.69E-01 2.33E-02 -9.14E-02 1.93E-01
124 singlet -70.702840 5.69 45906 217.838 1.09E-03 2.41E-02 -6.87E-02 -5.04E-02 8.86E-02
125 singlet -70.702520 5.70 45976 217.505 9.98E-03 2.25E-01 -7.78E-02 -1.21E-01 2.67E-01
126 singlet -70.702414 5.70 46000 217.396 9.23E-03 -6.44E-02 -2.18E-01 1.18E-01 2.57E-01
127 singlet -70.702280 5.71 46029 217.256 1.80E-03 1.91E-02 -1.11E-01 4.51E-03 1.13E-01
128 singlet -70.701904 5.72 46111 216.868 3.46E-03 9.67E-02 1.06E-01 -6.32E-02 1.57E-01
129 singlet -70.701844 5.72 46125 216.806 1.14E-02 1.82E-01 -1.94E-01 -1.03E-01 2.86E-01
130 singlet -70.701590 5.73 46181 216.544 1.62E-02 -3.00E-01 1.60E-01 -6.28E-03 3.40E-01
131 singlet -70.701452 5.73 46211 216.403 4.33E-03 -1.00E-01 3.56E-02 1.39E-01 1.75E-01
132 singlet -70.701119 5.74 46284 216.061 8.25E-03 -2.37E-01 -1.06E-02 4.77E-02 2.42E-01
133 singlet -70.700855 5.75 46342 215.790 8.60E-03 -7.63E-02 -1.84E-01 1.45E-01 2.47E-01
134 singlet -70.700652 5.75 46386 215.583 1.70E-02 2.69E-01 2.34E-02 -2.19E-01 3.48E-01
135 singlet -70.700525 5.75 46414 215.453 3.74E-03 1.50E-01 -5.59E-02 -2.63E-02 1.63E-01
136 singlet -70.700195 5.76 46487 215.118 4.08E-03 5.08E-02 -3.92E-02 1.57E-01 1.70E-01
137 singlet -70.699897 5.77 46552 214.815 3.48E-02 4.67E-01 5.39E-02 -1.57E-01 4.96E-01
138 singlet -70.699361 5.79 46670 214.274 8.23E-03 -9.75E-02 -7.01E-02 2.08E-01 2.40E-01
139 singlet -70.699209 5.79 46703 214.121 2.22E-02 3.56E-01 1.33E-01 -1.07E-01 3.95E-01
140 singlet -70.699018 5.80 46745 213.929 2.74E-03 -6.45E-02 8.15E-02 9.23E-02 1.39E-01
141 singlet -70.698750 5.80 46804 213.660 8.95E-03 1.70E-02 2.37E-01 7.90E-02 2.50E-01
142 singlet -70.698220 5.82 46920 213.130 4.43E-03 -1.37E-01 -9.13E-02 -6.23E-02 1.76E-01
143 singlet -70.697989 5.82 46971 212.901 9.48E-04 -4.22E-02 6.41E-02 -2.73E-02 8.15E-02
144 singlet -70.697496 5.84 47079 212.411 3.58E-02 3.58E-01 -7.86E-02 -3.40E-01 5.00E-01
145 singlet -70.697039 5.85 47179 211.959 1.60E-02 6.68E-02 2.59E-01 2.00E-01 3.34E-01
146 singlet -70.696771 5.86 47238 211.695 9.85E-03 4.74E-02 2.13E-01 -1.43E-01 2.62E-01
147 singlet -70.696588 5.86 47278 211.516 8.27E-03 -8.39E-02 -2.14E-01 6.64E-02 2.40E-01
148 singlet -70.696277 5.87 47346 211.211 3.48E-02 4.23E-01 2.49E-01 -2.82E-02 4.92E-01
149 singlet -70.696102 5.87 47385 211.039 2.38E-03 -1.19E-01 -4.22E-02 2.08E-02 1.28E-01
150 singlet -70.695500 5.89 47517 210.452 5.69E-03 -7.11E-03 1.89E-01 -5.80E-02 1.98E-01
151 singlet -70.695368 5.89 47546 210.325 1.84E-02 -3.15E-01 1.63E-01 3.77E-02 3.57E-01
152 singlet -70.695196 5.90 47584 210.157 1.88E-03 -8.54E-02 5.98E-02 -4.69E-02 1.14E-01
153 singlet -70.695055 5.90 47615 210.022 3.16E-02 9.37E-02 4.29E-01 -1.59E-01 4.67E-01
154 singlet -70.694608 5.92 47713 209.589 5.16E-03 -1.06E-01 -2.45E-02 -1.54E-01 1.88E-01
155 singlet -70.694118 5.93 47820 209.118 4.84E-02 5.47E-01 -1.55E-01 9.99E-02 5.77E-01
156 singlet -70.693909 5.93 47866 208.918 1.76E-02 1.89E-01 3.21E-02 -2.90E-01 3.48E-01
157 singlet -70.693532 5.94 47949 208.557 1.48E-02 3.82E-02 6.47E-02 3.10E-01 3.19E-01
158 singlet -70.693384 5.95 47981 208.416 3.75E-02 -1.33E-01 3.61E-01 3.29E-01 5.07E-01
159 singlet -70.692974 5.96 48071 208.026 2.01E-02 -3.15E-01 -1.38E-01 1.38E-01 3.71E-01
160 singlet -70.692837 5.96 48101 207.896 3.06E-02 1.56E-01 -4.29E-01 3.04E-02 4.58E-01
161 singlet -70.692500 5.97 48176 207.576 3.89E-03 -1.00E-01 9.33E-02 8.90E-02 1.63E-01
162 singlet -70.692348 5.98 48209 207.432 2.22E-02 1.37E-01 2.26E-02 3.63E-01 3.89E-01
163 singlet -70.692262 5.98 48228 207.352 4.25E-02 -2.73E-01 -8.20E-03 4.64E-01 5.38E-01
164 singlet -70.692165 5.98 48249 207.260 2.63E-03 2.43E-02 8.52E-02 1.00E-01 1.34E-01
165 singlet -70.692025 5.99 48280 207.128 7.47E-02 -5.83E-01 1.22E-01 3.91E-01 7.13E-01
166 singlet -70.691735 5.99 48343 206.856 5.91E-03 -1.58E-01 8.12E-02 9.15E-02 2.00E-01
167 singlet -70.691534 6.00 48388 206.667 6.49E-02 2.55E-01 -3.67E-01 -4.91E-01 6.64E-01
168 singlet -70.691158 6.01 48470 206.315 5.76E-02 6.21E-01 5.70E-02 -4.31E-02 6.25E-01
169 singlet -70.690986 6.01 48508 206.155 8.58E-03 2.02E-01 -1.30E-01 -1.20E-02 2.41E-01
170 singlet -70.690753 6.02 48559 205.938 1.84E-02 -1.70E-01 2.32E-02 3.09E-01 3.54E-01
171 singlet -70.690542 6.03 48605 205.741 3.90E-02 1.60E-01 -3.42E-01 -3.48E-01 5.14E-01
172 singlet -70.690388 6.03 48639 205.599 2.40E-02 2.62E-01 -1.59E-01 -2.61E-01 4.03E-01
173 singlet -70.690112 6.04 48700 205.342 1.88E-02 -3.42E-02 -1.44E-02 -3.54E-01 3.56E-01
174 singlet -70.689812 6.05 48765 205.065 5.60E-02 2.24E-01 -3.60E-01 -4.44E-01 6.14E-01
175 singlet -70.689578 6.05 48817 204.850 1.09E-02 2.51E-02 1.35E-01 -2.33E-01 2.71E-01
176 singlet -70.689453 6.06 48844 204.735 1.97E-02 -2.42E-01 -2.12E-01 1.70E-01 3.64E-01
177 singlet -70.688990 6.07 48946 204.309 1.10E-03 -4.13E-02 5.59E-02 -5.11E-02 8.63E-02
178 singlet -70.688787 6.07 48990 204.123 5.18E-03 -1.26E-01 -9.46E-02 9.90E-02 1.86E-01
179 singlet -70.688614 6.08 49028 203.965 2.35E-02 1.37E-01 1.70E-01 -3.31E-01 3.97E-01
180 singlet -70.688295 6.09 49098 203.674 1.86E-02 1.39E-01 3.14E-01 -8.23E-02 3.53E-01
181 singlet -70.688196 6.09 49120 203.585 9.10E-03 -6.01E-02 -2.06E-01 -1.22E-01 2.47E-01
182 singlet -70.687829 6.10 49201 203.251 2.05E-02 1.36E-01 3.00E-01 -1.68E-01 3.70E-01
183 singlet -70.687580 6.11 49255 203.026 1.55E-03 -9.81E-02 2.19E-02 1.75E-02 1.02E-01
184 singlet -70.687463 6.11 49281 202.920 2.64E-03 -6.19E-02 3.55E-02 1.12E-01 1.32E-01
185 singlet -70.687315 6.11 49313 202.787 2.34E-03 -4.49E-02 1.01E-01 5.71E-02 1.25E-01
186 singlet -70.687087 6.12 49364 202.581 8.35E-03 -1.36E-01 -1.29E-01 -1.43E-01 2.36E-01
187 singlet -70.686966 6.12 49390 202.472 1.10E-02 4.19E-02 -2.47E-01 -1.01E-01 2.70E-01
188 singlet -70.686822 6.13 49422 202.343 6.53E-03 -1.64E-01 5.85E-03 1.27E-01 2.08E-01
189 singlet -70.686498 6.14 49493 202.051 2.69E-03 8.03E-02 -1.71E-02 -1.05E-01 1.34E-01
190 singlet -70.686149 6.15 49569 201.739 9.37E-03 -1.44E-01 -1.90E-01 -7.23E-02 2.49E-01
191 singlet -70.686075 6.15 49586 201.674 5.58E-02 -1.82E-01 -5.80E-01 5.21E-03 6.08E-01
192 singlet -70.685856 6.15 49634 201.478 6.95E-03 -6.00E-03 1.86E-01 1.06E-01 2.14E-01
193 singlet -70.685749 6.16 49657 201.383 1.71E-02 -3.32E-01 5.54E-02 7.49E-03 3.37E-01
194 singlet -70.685447 6.16 49724 201.114 2.20E-02 -5.29E-02 -2.79E-01 -2.54E-01 3.81E-01
195 singlet -70.685341 6.17 49747 201.020 2.40E-02 3.04E-01 -7.72E-02 2.45E-01 3.98E-01
196 singlet -70.685194 6.17 49779 200.890 1.77E-04 2.48E-02 -1.85E-02 1.45E-02 3.42E-02
197 singlet -70.685092 6.17 49801 200.800 3.77E-03 -2.55E-02 -2.94E-02 1.53E-01 1.58E-01
198 singlet -70.684806 6.18 49864 200.547 1.36E-02 1.87E-01 2.34E-01 -1.45E-02 3.00E-01
199 singlet -70.684561 6.19 49918 200.331 4.69E-02 1.77E-01 5.17E-01 1.03E-01 5.56E-01
200 singlet -70.684391 6.19 49955 200.181 1.94E-02 1.76E-02 3.56E-01 2.68E-02 3.57E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.11Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 104a -0.5388 1.88
103a -4.3188 104a -0.5388 97.11

2 singlet∆E (eV): 3.56Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 104a -0.5388 1.04
98a -5.4698 104a -0.5388 1.67
100a -4.7346 104a -0.5388 4.05
102a -4.6902 104a -0.5388 91.15

3 singlet∆E (eV): 3.72Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 104a -0.5388 97.65
102a -4.6902 104a -0.5388 1.04

4 singlet∆E (eV): 3.73Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 104a -0.5388 93.15
101a -4.7294 104a -0.5388 1.04
102a -4.6902 104a -0.5388 3.89

5 singlet∆E (eV): 3.79Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.6902 108a 0.4645 4.67
103a -4.3188 105a 0.0144 7.88
103a -4.3188 106a 0.1982 68.55
103a -4.3188 107a 0.4087 14.17

6 singlet∆E (eV): 3.82Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.3188 105a 0.0144 90.78
103a -4.3188 106a 0.1982 6.15
103a -4.3188 107a 0.4087 1.03

7 singlet∆E (eV): 3.96Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 106a 0.1982 1.94
102a -4.6902 106a 0.1982 20.81
102a -4.6902 107a 0.4087 6.8
103a -4.3188 107a 0.4087 8.94
103a -4.3188 108a 0.4645 51.45
103a -4.3188 109a 0.6887 1.02
103a -4.3188 110a 0.7635 1.78

8 singlet∆E (eV): 4.09Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 106a 0.1982 46.21
101a -4.7294 107a 0.4087 4.71
101a -4.7294 108a 0.4645 36.15
101a -4.7294 110a 0.7635 2.15
101a -4.7294 112a 0.8609 5.93

9 singlet∆E (eV): 4.12Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 106a 0.1982 27.94
100a -4.7346 107a 0.4087 27.18
100a -4.7346 108a 0.4645 15.43
100a -4.7346 109a 0.6887 6.32
100a -4.7346 110a 0.7635 5.5
100a -4.7346 113a 0.9552 2.33
102a -4.6902 106a 0.1982 4.06
102a -4.6902 107a 0.4087 3.24
102a -4.6902 108a 0.4645 1.79

10 singlet∆E (eV): 4.14Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 104a -0.5388 2.23
99a -5.2710 104a -0.5388 91.86
103a -4.3188 104a -0.5388 1.95

11 singlet∆E (eV): 4.20Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 104a -0.5388 1.36
99a -5.2710 106a 0.1982 1.62
102a -4.6902 108a 0.4645 3.92
102a -4.6902 110a 0.7635 1.91
103a -4.3188 106a 0.1982 18.97
103a -4.3188 107a 0.4087 50.14
103a -4.3188 108a 0.4645 7.32
103a -4.3188 110a 0.7635 1.44
103a -4.3188 112a 0.8609 8.01

12 singlet∆E (eV): 4.22Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 1.16
98a -5.4698 105a 0.0144 1.35
100a -4.7346 105a 0.0144 1.28
102a -4.6902 105a 0.0144 92.61

13 singlet∆E (eV): 4.27Osc. strength : 2.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 106a 0.1982 1.01
102a -4.6902 106a 0.1982 2.56
102a -4.6902 107a 0.4087 4.2
102a -4.6902 108a 0.4645 3.9
102a -4.6902 114a 1.1007 1.11
102a -4.6902 116a 1.1752 1.34
103a -4.3188 107a 0.4087 7.41
103a -4.3188 108a 0.4645 3.66
103a -4.3188 109a 0.6887 33.97
103a -4.3188 110a 0.7635 6.38

14 singlet∆E (eV): 4.29Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 3.57
98a -5.4698 104a -0.5388 88.57
99a -5.2710 104a -0.5388 2.6
102a -4.6902 104a -0.5388 1.93

15 singlet∆E (eV): 4.32Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 105a 0.0144 97.63

16 singlet∆E (eV): 4.33Osc. strength : 2.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 114a 1.1007 1.27
101a -4.7294 111a 0.8450 1.53
102a -4.6902 114a 1.1007 1.12
103a -4.3188 107a 0.4087 2.25
103a -4.3188 109a 0.6887 29.12
103a -4.3188 110a 0.7635 8.35
103a -4.3188 111a 0.8450 29.69
103a -4.3188 113a 0.9552 12.02

17 singlet∆E (eV): 4.35Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 21.25
97a -5.5872 105a 0.0144 1.47
100a -4.7346 105a 0.0144 55.6
100a -4.7346 111a 0.8450 7.32
100a -4.7346 113a 0.9552 2.42
100a -4.7346 114a 1.1007 2.4
100a -4.7346 116a 1.1752 2.09

18 singlet∆E (eV): 4.36Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 1.33
99a -5.2710 108a 0.4645 1.28
100a -4.7346 106a 0.1982 3.42
102a -4.6902 106a 0.1982 42.14
102a -4.6902 107a 0.4087 2.07
102a -4.6902 108a 0.4645 5.46
103a -4.3188 108a 0.4645 28.74
103a -4.3188 111a 0.8450 3.76
103a -4.3188 113a 0.9552 1.68

19 singlet∆E (eV): 4.37Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 110a 0.7635 6.39
101a -4.7294 111a 0.8450 28.75
101a -4.7294 113a 0.9552 6.03
101a -4.7294 114a 1.1007 14.44
101a -4.7294 116a 1.1752 4.47
101a -4.7294 118a 1.3160 1.04
102a -4.6902 107a 0.4087 1.03
102a -4.6902 108a 0.4645 4.56
103a -4.3188 107a 0.4087 1.82
103a -4.3188 109a 0.6887 6.4

20 singlet∆E (eV): 4.37Osc. strength : 4.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 1.06
96a -5.7530 104a -0.5388 1.46
97a -5.5872 104a -0.5388 54.19
98a -5.4698 104a -0.5388 2.88
100a -4.7346 105a 0.0144 25.17
102a -4.6902 105a 0.0144 2.34
102a -4.6902 111a 0.8450 1.99
103a -4.3188 114a 1.1007 2.31

21 singlet∆E (eV): 4.39Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 106a 0.1982 1.76
99a -5.2710 107a 0.4087 1.15
100a -4.7346 105a 0.0144 1.49
100a -4.7346 111a 0.8450 4.09
100a -4.7346 113a 0.9552 1.61
100a -4.7346 114a 1.1007 2.03
100a -4.7346 116a 1.1752 2.51
101a -4.7294 110a 0.7635 2.2
101a -4.7294 111a 0.8450 9.89
101a -4.7294 113a 0.9552 2.12

22 singlet∆E (eV): 4.39Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 1.84
100a -4.7346 105a 0.0144 13.63
100a -4.7346 108a 0.4645 1.53
100a -4.7346 111a 0.8450 25.77
100a -4.7346 113a 0.9552 10.48
100a -4.7346 114a 1.1007 8.55
100a -4.7346 116a 1.1752 8.17
101a -4.7294 114a 1.1007 1.27
102a -4.6902 106a 0.1982 1.26
102a -4.6902 111a 0.8450 2.82

23 singlet∆E (eV): 4.45Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 1.17
99a -5.2710 108a 0.4645 2.02
102a -4.6902 106a 0.1982 9.31
102a -4.6902 107a 0.4087 5.1
102a -4.6902 108a 0.4645 3.42
102a -4.6902 112a 0.8609 6.5
102a -4.6902 113a 0.9552 1.72
103a -4.3188 110a 0.7635 37.15
103a -4.3188 111a 0.8450 8
103a -4.3188 112a 0.8609 5.05

24 singlet∆E (eV): 4.53Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 104a -0.5388 91.27

25 singlet∆E (eV): 4.56Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 106a 0.1982 50.18
100a -4.7346 107a 0.4087 2.59
100a -4.7346 108a 0.4645 4.31
100a -4.7346 109a 0.6887 5.51
100a -4.7346 110a 0.7635 10.57
100a -4.7346 111a 0.8450 1.13
100a -4.7346 112a 0.8609 1.98
100a -4.7346 113a 0.9552 5.77
100a -4.7346 115a 1.1365 1.28
100a -4.7346 117a 1.2659 1.64

26 singlet∆E (eV): 4.57Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 1.01
100a -4.7346 106a 0.1982 1.43
101a -4.7294 106a 0.1982 31.2
101a -4.7294 108a 0.4645 14.48
101a -4.7294 110a 0.7635 1.63
101a -4.7294 111a 0.8450 1.3
101a -4.7294 112a 0.8609 12.53
101a -4.7294 113a 0.9552 2.17
101a -4.7294 115a 1.1365 2.55
101a -4.7294 118a 1.3160 1.29

27 singlet∆E (eV): 4.57Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 104a -0.5388 1.07
97a -5.5872 104a -0.5388 1.78
101a -4.7294 106a 0.1982 12.48
101a -4.7294 108a 0.4645 5.62
101a -4.7294 110a 0.7635 1.48
101a -4.7294 112a 0.8609 5.35
101a -4.7294 113a 0.9552 1.44
101a -4.7294 115a 1.1365 1.34
102a -4.6902 107a 0.4087 7.92
102a -4.6902 108a 0.4645 4.43

28 singlet∆E (eV): 4.61Osc. strength : 4.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 108a 0.4645 1.38
102a -4.6902 107a 0.4087 6.19
102a -4.6902 108a 0.4645 1.66
102a -4.6902 109a 0.6887 11.07
102a -4.6902 111a 0.8450 4.08
102a -4.6902 113a 0.9552 1.51
103a -4.3188 107a 0.4087 1.15
103a -4.3188 108a 0.4645 1.02
103a -4.3188 110a 0.7635 1.1
103a -4.3188 111a 0.8450 6.14

29 singlet∆E (eV): 4.63Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 104a -0.5388 1.12
97a -5.5872 105a 0.0144 1.74
100a -4.7346 107a 0.4087 1.77
102a -4.6902 107a 0.4087 6.36
102a -4.6902 108a 0.4645 5.88
102a -4.6902 111a 0.8450 5.75
102a -4.6902 112a 0.8609 1.42
102a -4.6902 115a 1.1365 1.62
103a -4.3188 106a 0.1982 1.71
103a -4.3188 110a 0.7635 7.45

30 singlet∆E (eV): 4.66Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 104a -0.5388 1.54
99a -5.2710 114a 1.1007 1.41
101a -4.7294 107a 0.4087 1.54
102a -4.6902 106a 0.1982 1.49
102a -4.6902 107a 0.4087 12.41
102a -4.6902 108a 0.4645 1.89
102a -4.6902 109a 0.6887 1.56
102a -4.6902 110a 0.7635 5.75
102a -4.6902 111a 0.8450 7.77
102a -4.6902 113a 0.9552 1.96

31 singlet∆E (eV): 4.68Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 104a -0.5388 2.46
99a -5.2710 106a 0.1982 1.11
102a -4.6902 106a 0.1982 3.72
102a -4.6902 107a 0.4087 22.07
102a -4.6902 108a 0.4645 23.99
102a -4.6902 109a 0.6887 1.56
102a -4.6902 111a 0.8450 3.68
103a -4.3188 110a 0.7635 9.19
103a -4.3188 111a 0.8450 5.91
103a -4.3188 112a 0.8609 3.11

32 singlet∆E (eV): 4.68Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 107a 0.4087 1.2
101a -4.7294 107a 0.4087 74.28
101a -4.7294 108a 0.4645 8.53
101a -4.7294 112a 0.8609 2.46
101a -4.7294 113a 0.9552 3.82
101a -4.7294 114a 1.1007 1.84
102a -4.6902 107a 0.4087 1.31

33 singlet∆E (eV): 4.69Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 104a -0.5388 1.6
95a -5.8354 104a -0.5388 80.09
97a -5.5872 105a 0.0144 4.44
98a -5.4698 105a 0.0144 1.39
103a -4.3188 114a 1.1007 1.48

34 singlet∆E (eV): 4.72Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0983 104a -0.5388 6.98
91a -6.3034 104a -0.5388 3.12
91a -6.3034 105a 0.0144 1.8
94a -5.9951 104a -0.5388 2.48
95a -5.8354 104a -0.5388 4.8
96a -5.7530 104a -0.5388 1.08
97a -5.5872 104a -0.5388 1.38
97a -5.5872 105a 0.0144 32.06
98a -5.4698 105a 0.0144 11.33
100a -4.7346 107a 0.4087 2.1

35 singlet∆E (eV): 4.72Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0983 104a -0.5388 2.17
91a -6.3034 104a -0.5388 1.66
94a -5.9951 104a -0.5388 2.48
95a -5.8354 104a -0.5388 5.2
97a -5.5872 104a -0.5388 1.17
97a -5.5872 105a 0.0144 9.3
98a -5.4698 105a 0.0144 3.82
99a -5.2710 106a 0.1982 1.09
100a -4.7346 109a 0.6887 1.01
102a -4.6902 108a 0.4645 1.57

36 singlet∆E (eV): 4.74Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.7346 106a 0.1982 2.68
100a -4.7346 107a 0.4087 44.4
100a -4.7346 108a 0.4645 21.15
100a -4.7346 109a 0.6887 6.32
100a -4.7346 111a 0.8450 3.16
100a -4.7346 113a 0.9552 8.38
102a -4.6902 107a 0.4087 1.26
103a -4.3188 113a 0.9552 1.09
103a -4.3188 116a 1.1752 1.14

37 singlet∆E (eV): 4.77Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 106a 0.1982 1.66
100a -4.7346 106a 0.1982 2.86
100a -4.7346 108a 0.4645 36.62
100a -4.7346 109a 0.6887 16.54
100a -4.7346 110a 0.7635 3.37
100a -4.7346 112a 0.8609 1.08
100a -4.7346 113a 0.9552 4.55
100a -4.7346 115a 1.1365 7
100a -4.7346 121a 1.4941 2.17
102a -4.6902 108a 0.4645 3.47

38 singlet∆E (eV): 4.79Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 104a -0.5388 13.08
95a -5.8354 104a -0.5388 1.51
98a -5.4698 106a 0.1982 1.09
99a -5.2710 106a 0.1982 1.23
99a -5.2710 108a 0.4645 1.13
100a -4.7346 107a 0.4087 1.96
100a -4.7346 108a 0.4645 2.37
100a -4.7346 109a 0.6887 4.55
102a -4.6902 109a 0.6887 17.31
102a -4.6902 110a 0.7635 3.38

39 singlet∆E (eV): 4.80Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 104a -0.5388 1.39
94a -5.9951 104a -0.5388 36.1
99a -5.2710 105a 0.0144 35.66
99a -5.2710 106a 0.1982 2.4
99a -5.2710 107a 0.4087 1.17
101a -4.7294 109a 0.6887 6.49
102a -4.6902 110a 0.7635 1.33
103a -4.3188 110a 0.7635 1.13

40 singlet∆E (eV): 4.81Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 104a -0.5388 1.05
94a -5.9951 104a -0.5388 30.8
97a -5.5872 105a 0.0144 3.01
99a -5.2710 105a 0.0144 42.34
99a -5.2710 106a 0.1982 6.15
101a -4.7294 109a 0.6887 1.18
103a -4.3188 112a 0.8609 1.02

41 singlet∆E (eV): 4.81Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 104a -0.5388 1.99
98a -5.4698 108a 0.4645 2.13
99a -5.2710 105a 0.0144 16.4
99a -5.2710 106a 0.1982 19.03
99a -5.2710 107a 0.4087 4.89
101a -4.7294 108a 0.4645 1.55
101a -4.7294 109a 0.6887 12.96
101a -4.7294 111a 0.8450 1.13
101a -4.7294 112a 0.8609 1.22
101a -4.7294 113a 0.9552 1.32

42 singlet∆E (eV): 4.83Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 106a 0.1982 7.2
99a -5.2710 107a 0.4087 1.58
100a -4.7346 108a 0.4645 1.05
101a -4.7294 106a 0.1982 4.75
101a -4.7294 107a 0.4087 2.56
101a -4.7294 108a 0.4645 18.56
101a -4.7294 109a 0.6887 5.12
101a -4.7294 111a 0.8450 2.93
101a -4.7294 112a 0.8609 14.8
101a -4.7294 113a 0.9552 5.29

43 singlet∆E (eV): 4.83Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 104a -0.5388 1.62
98a -5.4698 106a 0.1982 2.34
99a -5.2710 105a 0.0144 1.51
99a -5.2710 106a 0.1982 15.79
99a -5.2710 107a 0.4087 1.68
99a -5.2710 111a 0.8450 1.01
101a -4.7294 106a 0.1982 1.31
101a -4.7294 108a 0.4645 4.83
101a -4.7294 109a 0.6887 15.86
101a -4.7294 110a 0.7635 3.19

44 singlet∆E (eV): 4.85Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 1.57
99a -5.2710 106a 0.1982 2.93
100a -4.7346 109a 0.6887 2.98
101a -4.7294 108a 0.4645 1.18
101a -4.7294 109a 0.6887 28
101a -4.7294 110a 0.7635 3.89
101a -4.7294 112a 0.8609 1.09
101a -4.7294 115a 1.1365 2.53
102a -4.6902 109a 0.6887 1.13
102a -4.6902 110a 0.7635 3.14

45 singlet∆E (eV): 4.88Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 1.95
99a -5.2710 106a 0.1982 1.23
99a -5.2710 108a 0.4645 1.57
100a -4.7346 106a 0.1982 2.62
100a -4.7346 107a 0.4087 2.24
100a -4.7346 109a 0.6887 26.73
100a -4.7346 110a 0.7635 18.32
100a -4.7346 112a 0.8609 1.61
100a -4.7346 113a 0.9552 2.38
100a -4.7346 114a 1.1007 1.39

46 singlet∆E (eV): 4.89Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 2.53
99a -5.2710 106a 0.1982 3.11
100a -4.7346 111a 0.8450 1.54
101a -4.7294 109a 0.6887 1.81
102a -4.6902 110a 0.7635 18.17
102a -4.6902 111a 0.8450 13.03
102a -4.6902 113a 0.9552 4.6
102a -4.6902 115a 1.1365 1.68
102a -4.6902 116a 1.1752 1.7
102a -4.6902 117a 1.2659 1.73

47 singlet∆E (eV): 4.89Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 22.12
98a -5.4698 107a 0.4087 3.39
99a -5.2710 106a 0.1982 2.44
99a -5.2710 108a 0.4645 6.24
99a -5.2710 109a 0.6887 1.34
99a -5.2710 112a 0.8609 1.03
100a -4.7346 109a 0.6887 8.09
100a -4.7346 110a 0.7635 1.57
100a -4.7346 112a 0.8609 1.09
101a -4.7294 109a 0.6887 2.05

48 singlet∆E (eV): 4.93Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 17.16
98a -5.4698 107a 0.4087 2.47
99a -5.2710 108a 0.4645 1.41
99a -5.2710 109a 0.6887 1.04
102a -4.6902 111a 0.8450 8.16
102a -4.6902 112a 0.8609 2.22
102a -4.6902 114a 1.1007 5.33
102a -4.6902 115a 1.1365 1.45
102a -4.6902 117a 1.2659 1.17
102a -4.6902 120a 1.4733 1.31

49 singlet∆E (eV): 4.95Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 104a -0.5388 2
99a -5.2710 111a 0.8450 6.24
100a -4.7346 109a 0.6887 3.04
100a -4.7346 110a 0.7635 1.33
100a -4.7346 116a 1.1752 1.61
102a -4.6902 110a 0.7635 3.43
102a -4.6902 111a 0.8450 3.25
102a -4.6902 112a 0.8609 5.14
102a -4.6902 113a 0.9552 1.85
102a -4.6902 114a 1.1007 40.65

50 singlet∆E (eV): 4.98Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.4698 106a 0.1982 4.26
100a -4.7346 113a 0.9552 2.6
102a -4.6902 109a 0.6887 10.3
102a -4.6902 110a 0.7635 1.6
102a -4.6902 111a 0.8450 1.69
102a -4.6902 112a 0.8609 5.07
102a -4.6902 113a 0.9552 3.77
102a -4.6902 116a 1.1752 3.17
103a -4.3188 115a 1.1365 16.08
103a -4.3188 116a 1.1752 2.38

51 singlet∆E (eV): 4.98Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 1.06
92a -6.1804 104a -0.5388 1.1
93a -6.1216 104a -0.5388 3.46
97a -5.5872 105a 0.0144 19.73
98a -5.4698 105a 0.0144 71.66

52 singlet∆E (eV): 4.99Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 104a -0.5388 8.43
93a -6.1216 104a -0.5388 42.58
94a -5.9951 104a -0.5388 1.35
97a -5.5872 105a 0.0144 1.47
98a -5.4698 105a 0.0144 1.75
100a -4.7346 114a 1.1007 5.27
100a -4.7346 115a 1.1365 2.25
100a -4.7346 116a 1.1752 1.79
100a -4.7346 117a 1.2659 5.38
100a -4.7346 119a 1.4080 4.49

53 singlet∆E (eV): 5.00Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 104a -0.5388 38.24
100a -4.7346 112a 0.8609 2.24
100a -4.7346 113a 0.9552 1.18
100a -4.7346 114a 1.1007 9.24
100a -4.7346 115a 1.1365 3.17
100a -4.7346 116a 1.1752 3.14
100a -4.7346 117a 1.2659 8.03
100a -4.7346 119a 1.4080 6.63
100a -4.7346 122a 1.6210 1.56
102a -4.6902 113a 0.9552 1.61

54 singlet∆E (eV): 5.01Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 2.69
92a -6.1804 104a -0.5388 3.86
93a -6.1216 104a -0.5388 3.73
99a -5.2710 109a 0.6887 1.28
100a -4.7346 112a 0.8609 1.53
100a -4.7346 113a 0.9552 1.71
100a -4.7346 114a 1.1007 3.8
100a -4.7346 116a 1.1752 2.29
100a -4.7346 117a 1.2659 1.54
100a -4.7346 119a 1.4080 2.59

55 singlet∆E (eV): 5.02Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 6.65
92a -6.1804 104a -0.5388 60.42
93a -6.1216 104a -0.5388 7.86
94a -5.9951 104a -0.5388 2.02
97a -5.5872 106a 0.1982 3.17
98a -5.4698 106a 0.1982 1.03
102a -4.6902 110a 0.7635 2.12
102a -4.6902 111a 0.8450 1.04
102a -4.6902 113a 0.9552 1.49
103a -4.3188 119a 1.4080 1.32

56 singlet∆E (eV): 5.03Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 107a 0.4087 4.4
101a -4.7294 109a 0.6887 2.69
101a -4.7294 110a 0.7635 6.77
101a -4.7294 114a 1.1007 23.92
101a -4.7294 116a 1.1752 18.62
101a -4.7294 117a 1.2659 2.66
101a -4.7294 118a 1.3160 2.7
101a -4.7294 119a 1.4080 1.4
101a -4.7294 120a 1.4733 10.38
101a -4.7294 123a 1.6510 7.95

57 singlet∆E (eV): 5.03Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 1
96a -5.7530 106a 0.1982 7.1
96a -5.7530 108a 0.4645 1.28
97a -5.5872 106a 0.1982 20.06
98a -5.4698 106a 0.1982 6.52
99a -5.2710 106a 0.1982 1.28
99a -5.2710 107a 0.4087 4.31
99a -5.2710 108a 0.4645 9.58
100a -4.7346 109a 0.6887 1.09
102a -4.6902 112a 0.8609 1.45

58 singlet∆E (eV): 5.04Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 104a -0.5388 3.13
97a -5.5872 106a 0.1982 22.13
98a -5.4698 106a 0.1982 2
99a -5.2710 111a 0.8450 1.47
100a -4.7346 113a 0.9552 1.08
102a -4.6902 111a 0.8450 1.26
102a -4.6902 113a 0.9552 2.31
102a -4.6902 116a 1.1752 3.45
102a -4.6902 120a 1.4733 1.14
103a -4.3188 114a 1.1007 1.5

59 singlet∆E (eV): 5.05Osc. strength : 7.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 104a -0.5388 2.13
97a -5.5872 106a 0.1982 4.39
99a -5.2710 108a 0.4645 1.21
99a -5.2710 111a 0.8450 4.1
100a -4.7346 110a 0.7635 1.49
100a -4.7346 114a 1.1007 1.29
101a -4.7294 109a 0.6887 1.95
101a -4.7294 114a 1.1007 1.3
101a -4.7294 116a 1.1752 1.27
102a -4.6902 110a 0.7635 18.59

60 singlet∆E (eV): 5.08Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 106a 0.1982 5.56
97a -5.5872 106a 0.1982 4.11
99a -5.2710 108a 0.4645 2.09
100a -4.7346 107a 0.4087 2.88
100a -4.7346 109a 0.6887 2.06
100a -4.7346 110a 0.7635 13.23
100a -4.7346 111a 0.8450 4.58
100a -4.7346 113a 0.9552 11.97
100a -4.7346 114a 1.1007 2.63
100a -4.7346 121a 1.4941 3.74

61 singlet∆E (eV): 5.08Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 106a 0.1982 4.91
97a -5.5872 106a 0.1982 12.94
98a -5.4698 107a 0.4087 1.68
99a -5.2710 108a 0.4645 1.96
100a -4.7346 107a 0.4087 3.28
100a -4.7346 108a 0.4645 1.28
100a -4.7346 110a 0.7635 12.6
100a -4.7346 111a 0.8450 4.11
100a -4.7346 113a 0.9552 8.86
100a -4.7346 114a 1.1007 2

62 singlet∆E (eV): 5.10Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 106a 0.1982 4.73
97a -5.5872 106a 0.1982 8.97
99a -5.2710 106a 0.1982 1.1
99a -5.2710 107a 0.4087 5.44
99a -5.2710 108a 0.4645 5.68
99a -5.2710 109a 0.6887 1.35
100a -4.7346 112a 0.8609 1.51
101a -4.7294 112a 0.8609 1.82
101a -4.7294 113a 0.9552 1.23
102a -4.6902 110a 0.7635 2.79

63 singlet∆E (eV): 5.12Osc. strength : 6.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 107a 0.4087 6.1
101a -4.7294 109a 0.6887 1
101a -4.7294 111a 0.8450 4.76
101a -4.7294 112a 0.8609 21.56
101a -4.7294 113a 0.9552 37.67
101a -4.7294 114a 1.1007 5
101a -4.7294 115a 1.1365 1.35
101a -4.7294 117a 1.2659 2.28
101a -4.7294 121a 1.4941 3.01
101a -4.7294 122a 1.6210 2.96

64 singlet∆E (eV): 5.13Osc. strength : 4.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7294 109a 0.6887 2.51
101a -4.7294 110a 0.7635 58.72
101a -4.7294 111a 0.8450 10
101a -4.7294 112a 0.8609 10.11
101a -4.7294 113a 0.9552 2.95
101a -4.7294 114a 1.1007 1.58
101a -4.7294 115a 1.1365 1.1
101a -4.7294 120a 1.4733 3.57

65 singlet∆E (eV): 5.16Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 2.09
95a -5.8354 106a 0.1982 14.65
95a -5.8354 107a 0.4087 6.12
96a -5.7530 105a 0.0144 2.84
96a -5.7530 106a 0.1982 8.52
96a -5.7530 108a 0.4645 3.61
97a -5.5872 107a 0.4087 1.52
98a -5.4698 106a 0.1982 2.31
98a -5.4698 108a 0.4645 12.78
99a -5.2710 113a 0.9552 1.54

66 singlet∆E (eV): 5.16Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 56.66
92a -6.1804 104a -0.5388 8.27
97a -5.5872 104a -0.5388 1.45
97a -5.5872 105a 0.0144 4.12
97a -5.5872 106a 0.1982 1.29
99a -5.2710 107a 0.4087 1.86
102a -4.6902 113a 0.9552 2.69

67 singlet∆E (eV): 5.17Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 2.04
96a -5.7530 106a 0.1982 1.07
98a -5.4698 108a 0.4645 4.32
99a -5.2710 107a 0.4087 1.44
99a -5.2710 109a 0.6887 2.65
99a -5.2710 110a 0.7635 2.15
99a -5.2710 117a 1.2659 1.03
102a -4.6902 112a 0.8609 3.75
102a -4.6902 114a 1.1007 2.38
102a -4.6902 116a 1.1752 7.45

68 singlet∆E (eV): 5.19Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 3.17
95a -5.8354 107a 0.4087 1.16
96a -5.7530 105a 0.0144 2.01
98a -5.4698 108a 0.4645 2.47
98a -5.4698 111a 0.8450 1.11
99a -5.2710 107a 0.4087 8.98
99a -5.2710 108a 0.4645 1.21
99a -5.2710 109a 0.6887 1.81
102a -4.6902 111a 0.8450 1.07
102a -4.6902 113a 0.9552 7.12

69 singlet∆E (eV): 5.20Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 1.61
96a -5.7530 105a 0.0144 73.8
98a -5.4698 108a 0.4645 1.91
99a -5.2710 106a 0.1982 2.35
99a -5.2710 107a 0.4087 4.74
100a -4.7346 112a 0.8609 1.57

70 singlet∆E (eV): 5.20Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 105a 0.0144 8.09
99a -5.2710 108a 0.4645 1.62
99a -5.2710 109a 0.6887 1.29
100a -4.7346 108a 0.4645 2.77
100a -4.7346 110a 0.7635 11.42
100a -4.7346 111a 0.8450 10.11
100a -4.7346 112a 0.8609 15.79
100a -4.7346 113a 0.9552 3.25
100a -4.7346 114a 1.1007 1.73
100a -4.7346 115a 1.1365 3.88

71 singlet∆E (eV): 5.20Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 1.16
96a -5.7530 105a 0.0144 1.1
98a -5.4698 107a 0.4087 1.05
98a -5.4698 108a 0.4645 1.37
99a -5.2710 106a 0.1982 6.42
99a -5.2710 107a 0.4087 14.8
99a -5.2710 108a 0.4645 10.38
99a -5.2710 113a 0.9552 1.63
100a -4.7346 110a 0.7635 2.18
100a -4.7346 111a 0.8450 3.31

72 singlet∆E (eV): 5.21Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 2.42
96a -5.7530 105a 0.0144 3.24
96a -5.7530 106a 0.1982 4.3
99a -5.2710 106a 0.1982 3.77
99a -5.2710 107a 0.4087 23.77
99a -5.2710 111a 0.8450 2.29
99a -5.2710 112a 0.8609 1.04
102a -4.6902 110a 0.7635 2.88
102a -4.6902 112a 0.8609 3.99
102a -4.6902 115a 1.1365 10.94

73 singlet∆E (eV): 5.22Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 104a -0.5388 1.98
95a -5.8354 106a 0.1982 2.85
95a -5.8354 107a 0.4087 1.35
98a -5.4698 106a 0.1982 1.03
99a -5.2710 108a 0.4645 5.8
99a -5.2710 109a 0.6887 2.34
100a -4.7346 112a 0.8609 1.03
101a -4.7294 109a 0.6887 1.15
101a -4.7294 115a 1.1365 1.09
102a -4.6902 111a 0.8450 1.31

74 singlet∆E (eV): 5.24Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 108a 0.4645 1.73
101a -4.7294 108a 0.4645 2.79
101a -4.7294 109a 0.6887 5.2
101a -4.7294 111a 0.8450 16.04
101a -4.7294 112a 0.8609 6.03
101a -4.7294 113a 0.9552 8.98
101a -4.7294 114a 1.1007 7.69
101a -4.7294 115a 1.1365 12.14
101a -4.7294 116a 1.1752 2.43
101a -4.7294 117a 1.2659 8.45

75 singlet∆E (eV): 5.25Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 108a 0.4645 1.1
100a -4.7346 111a 0.8450 4.13
100a -4.7346 112a 0.8609 54.95
100a -4.7346 113a 0.9552 2.57
100a -4.7346 114a 1.1007 6.71
100a -4.7346 115a 1.1365 5.69
100a -4.7346 116a 1.1752 2.21
100a -4.7346 117a 1.2659 2.81
100a -4.7346 118a 1.3160 2.23
100a -4.7346 121a 1.4941 2.63

76 singlet∆E (eV): 5.27Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 9.96
95a -5.8354 107a 0.4087 6.48
95a -5.8354 108a 0.4645 2.68
96a -5.7530 106a 0.1982 21.53
96a -5.7530 107a 0.4087 2.67
97a -5.5872 106a 0.1982 2.79
98a -5.4698 106a 0.1982 8.05
98a -5.4698 109a 0.6887 1.34
99a -5.2710 108a 0.4645 24.16
102a -4.6902 115a 1.1365 2.14

77 singlet∆E (eV): 5.29Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 106a 0.1982 1.69
97a -5.5872 107a 0.4087 1.12
98a -5.4698 107a 0.4087 3.41
99a -5.2710 109a 0.6887 6.85
100a -4.7346 113a 0.9552 2.11
100a -4.7346 114a 1.1007 2.86
100a -4.7346 118a 1.3160 1.3
102a -4.6902 113a 0.9552 3.88
102a -4.6902 115a 1.1365 1.24
102a -4.6902 116a 1.1752 2.64

78 singlet∆E (eV): 5.30Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 107a 0.4087 7.15
97a -5.5872 108a 0.4645 1.16
98a -5.4698 107a 0.4087 12.89
98a -5.4698 108a 0.4645 6.04
98a -5.4698 109a 0.6887 1.05
99a -5.2710 109a 0.6887 1.01
100a -4.7346 111a 0.8450 5.75
100a -4.7346 114a 1.1007 16.88
100a -4.7346 115a 1.1365 9.58
100a -4.7346 117a 1.2659 4.21

79 singlet∆E (eV): 5.31Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 2.26
95a -5.8354 107a 0.4087 1.04
97a -5.5872 106a 0.1982 1.96
98a -5.4698 106a 0.1982 2.46
98a -5.4698 107a 0.4087 17.78
98a -5.4698 108a 0.4645 9.14
98a -5.4698 109a 0.6887 1.58
98a -5.4698 111a 0.8450 3.21
99a -5.2710 107a 0.4087 2.11
99a -5.2710 109a 0.6887 1.7

80 singlet∆E (eV): 5.32Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 107a 0.4087 1.03
98a -5.4698 107a 0.4087 1.73
101a -4.7294 110a 0.7635 3.45
101a -4.7294 111a 0.8450 14.49
101a -4.7294 113a 0.9552 6.45
101a -4.7294 114a 1.1007 18.59
101a -4.7294 115a 1.1365 8.98
101a -4.7294 116a 1.1752 18.47
101a -4.7294 117a 1.2659 4.11
101a -4.7294 118a 1.3160 2.46

81 singlet∆E (eV): 5.34Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.69
92a -6.1804 106a 0.1982 1.55
93a -6.1216 108a 0.4645 1.05
95a -5.8354 106a 0.1982 4.56
95a -5.8354 107a 0.4087 1.41
96a -5.7530 106a 0.1982 5.2
97a -5.5872 107a 0.4087 21.87
98a -5.4698 107a 0.4087 11.03
98a -5.4698 108a 0.4645 15.95
99a -5.2710 109a 0.6887 1.45

82 singlet∆E (eV): 5.35Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.2710 109a 0.6887 23.22
99a -5.2710 110a 0.7635 1.27
100a -4.7346 111a 0.8450 2.05
100a -4.7346 115a 1.1365 1.14
100a -4.7346 116a 1.1752 9.48
100a -4.7346 117a 1.2659 3.01
102a -4.6902 115a 1.1365 2.1
102a -4.6902 117a 1.2659 4.5
102a -4.6902 118a 1.3160 5.02
102a -4.6902 120a 1.4733 1.36

83 singlet∆E (eV): 5.36Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 107a 0.4087 1.16
99a -5.2710 109a 0.6887 4.7
99a -5.2710 113a 0.9552 1.21
100a -4.7346 109a 0.6887 1.54
100a -4.7346 111a 0.8450 2.71
100a -4.7346 113a 0.9552 1.42
100a -4.7346 116a 1.1752 13.14
100a -4.7346 117a 1.2659 6.98
100a -4.7346 123a 1.6510 1.87
101a -4.7294 116a 1.1752 2.68

84 singlet∆E (eV): 5.36Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 107a 0.4087 23.82
97a -5.5872 108a 0.4645 8.5
98a -5.4698 106a 0.1982 2.37
98a -5.4698 107a 0.4087 5.68
98a -5.4698 108a 0.4645 4.14
98a -5.4698 110a 0.7635 1.86
98a -5.4698 112a 0.8609 1.19
99a -5.2710 110a 0.7635 5.59
100a -4.7346 110a 0.7635 1.02
100a -4.7346 115a 1.1365 1.24

85 singlet∆E (eV): 5.37Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 106a 0.1982 4.02
95a -5.8354 105a 0.0144 14.06
97a -5.5872 106a 0.1982 1.09
97a -5.5872 108a 0.4645 6.21
98a -5.4698 106a 0.1982 1.91
98a -5.4698 107a 0.4087 2.3
98a -5.4698 108a 0.4645 6.57
98a -5.4698 109a 0.6887 2.58
99a -5.2710 109a 0.6887 4.56
99a -5.2710 111a 0.8450 2.48

86 singlet∆E (eV): 5.37Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 105a 0.0144 1.5
94a -5.9951 106a 0.1982 1.85
95a -5.8354 105a 0.0144 60.9
97a -5.5872 108a 0.4645 5.98
98a -5.4698 107a 0.4087 2.81
99a -5.2710 109a 0.6887 1.51
102a -4.6902 117a 1.2659 2.11
102a -4.6902 118a 1.3160 1.64
103a -4.3188 121a 1.4941 1.73

87 singlet∆E (eV): 5.38Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 105a 0.0144 13.4
95a -5.8354 106a 0.1982 1.69
97a -5.5872 108a 0.4645 2.07
98a -5.4698 107a 0.4087 1.49
98a -5.4698 108a 0.4645 2.56
98a -5.4698 111a 0.8450 3.16
98a -5.4698 113a 0.9552 2.17
99a -5.2710 109a 0.6887 15.16
99a -5.2710 111a 0.8450 4.27
100a -4.7346 116a 1.1752 1.82

88 singlet∆E (eV): 5.40Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 106a 0.1982 5.74
95a -5.8354 105a 0.0144 1.26
95a -5.8354 106a 0.1982 3.28
97a -5.5872 107a 0.4087 2.83
98a -5.4698 107a 0.4087 2.4
98a -5.4698 108a 0.4645 1.63
98a -5.4698 109a 0.6887 1.43
98a -5.4698 114a 1.1007 2.09
99a -5.2710 109a 0.6887 1.45
99a -5.2710 110a 0.7635 6.32

89 singlet∆E (eV): 5.40Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 106a 0.1982 1.38
97a -5.5872 107a 0.4087 7.1
97a -5.5872 108a 0.4645 18.87
98a -5.4698 108a 0.4645 3.72
98a -5.4698 109a 0.6887 1.63
98a -5.4698 111a 0.8450 3.59
99a -5.2710 106a 0.1982 1.12
99a -5.2710 111a 0.8450 2.79
99a -5.2710 114a 1.1007 2.4
99a -5.2710 117a 1.2659 1.13

90 singlet∆E (eV): 5.40Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.16
94a -5.9951 106a 0.1982 12.96
94a -5.9951 107a 0.4087 2.11
94a -5.9951 108a 0.4645 1.14
95a -5.8354 108a 0.4645 2.38
97a -5.5872 108a 0.4645 6.16
98a -5.4698 109a 0.6887 2.35
99a -5.2710 111a 0.8450 2.24
99a -5.2710 112a 0.8609 1.17
100a -4.7346 116a 1.1752 1.08

91 singlet∆E (eV): 5.42Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 107a 0.4087 1.97
97a -5.5872 108a 0.4645 14.45
98a -5.4698 112a 0.8609 1.18
99a -5.2710 109a 0.6887 3.07
99a -5.2710 110a 0.7635 1.35
99a -5.2710 111a 0.8450 3.54
99a -5.2710 112a 0.8609 1.54
99a -5.2710 113a 0.9552 2.03
100a -4.7346 117a 1.2659 3.26
101a -4.7294 117a 1.2659 2.11

92 singlet∆E (eV): 5.43Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 105a 0.0144 1.16
94a -5.9951 106a 0.1982 5.25
95a -5.8354 106a 0.1982 1.38
97a -5.5872 107a 0.4087 6.49
97a -5.5872 108a 0.4645 2.34
98a -5.4698 107a 0.4087 1.47
98a -5.4698 111a 0.8450 1.21
99a -5.2710 109a 0.6887 2.62
100a -4.7346 116a 1.1752 2.71
101a -4.7294 117a 1.2659 3.02

93 singlet∆E (eV): 5.44Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.36
94a -5.9951 106a 0.1982 2.75
95a -5.8354 106a 0.1982 2.65
97a -5.5872 109a 0.6887 3.78
98a -5.4698 109a 0.6887 29.01
98a -5.4698 110a 0.7635 1.73
98a -5.4698 111a 0.8450 1.39
99a -5.2710 112a 0.8609 1.2
99a -5.2710 114a 1.1007 1.27
99a -5.2710 116a 1.1752 1.21

94 singlet∆E (eV): 5.45Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 105a 0.0144 1.16
94a -5.9951 106a 0.1982 16
94a -5.9951 107a 0.4087 2.73
97a -5.5872 107a 0.4087 1.82
97a -5.5872 109a 0.6887 2.04
97a -5.5872 111a 0.8450 1.19
98a -5.4698 107a 0.4087 2.07
98a -5.4698 109a 0.6887 6.51
99a -5.2710 109a 0.6887 1.14
100a -4.7346 116a 1.1752 1.03

95 singlet∆E (eV): 5.45Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0983 104a -0.5388 9.65
91a -6.3034 105a 0.0144 17.61
93a -6.1216 105a 0.0144 1.84
94a -5.9951 105a 0.0144 38.67
95a -5.8354 105a 0.0144 4.06
96a -5.7530 105a 0.0144 1.88
97a -5.5872 105a 0.0144 5.52
98a -5.4698 109a 0.6887 1.58
98a -5.4698 111a 0.8450 2.17

96 singlet∆E (eV): 5.46Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 105a 0.0144 1.46
92a -6.1804 111a 0.8450 1.22
93a -6.1216 106a 0.1982 1.98
93a -6.1216 107a 0.4087 1.24
93a -6.1216 114a 1.1007 1.46
94a -5.9951 105a 0.0144 1.47
95a -5.8354 111a 0.8450 1.45
97a -5.5872 108a 0.4645 10.47
97a -5.5872 111a 0.8450 1.12
98a -5.4698 109a 0.6887 2.19

97 singlet∆E (eV): 5.47Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 114a 1.1007 1.04
97a -5.5872 111a 0.8450 1.6
98a -5.4698 109a 0.6887 4.62
99a -5.2710 111a 0.8450 1.16
100a -4.7346 115a 1.1365 2.43
100a -4.7346 116a 1.1752 2
100a -4.7346 117a 1.2659 1.16
100a -4.7346 118a 1.3160 16.9
100a -4.7346 119a 1.4080 7.32
100a -4.7346 122a 1.6210 1.41

98 singlet∆E (eV): 5.48Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 111a 0.8450 5.28
92a -6.1804 113a 0.9552 1.91
93a -6.1216 106a 0.1982 4.42
93a -6.1216 107a 0.4087 1.32
93a -6.1216 114a 1.1007 6.05
93a -6.1216 116a 1.1752 3.13
94a -5.9951 105a 0.0144 1.44
94a -5.9951 111a 0.8450 4.43
94a -5.9951 113a 0.9552 1.65
95a -5.8354 110a 0.7635 1.14

99 singlet∆E (eV): 5.49Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 106a 0.1982 1.02
96a -5.7530 108a 0.4645 1
98a -5.4698 109a 0.6887 4.05
99a -5.2710 113a 0.9552 2.09
100a -4.7346 115a 1.1365 1.46
100a -4.7346 116a 1.1752 1.62
100a -4.7346 118a 1.3160 4.21
100a -4.7346 119a 1.4080 1.31
100a -4.7346 121a 1.4941 4.3
101a -4.7294 112a 0.8609 1.36

100 singlet∆E (eV): 5.49Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 114a 1.1007 2.48
93a -6.1216 111a 0.8450 7.48
93a -6.1216 113a 0.9552 3.07
95a -5.8354 114a 1.1007 1.41
97a -5.5872 111a 0.8450 1.09
98a -5.4698 109a 0.6887 1.38
99a -5.2710 110a 0.7635 1.71
99a -5.2710 114a 1.1007 1.25
100a -4.7346 118a 1.3160 5.46
100a -4.7346 119a 1.4080 1.56

101 singlet∆E (eV): 5.50Osc. strength : 7.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 114a 1.1007 2.35
92a -6.1804 116a 1.1752 1.19
93a -6.1216 106a 0.1982 3.93
93a -6.1216 107a 0.4087 1.62
93a -6.1216 111a 0.8450 7.29
93a -6.1216 113a 0.9552 2.88
94a -5.9951 114a 1.1007 1.06
95a -5.8354 108a 0.4645 2.04
95a -5.8354 114a 1.1007 1.35
96a -5.7530 107a 0.4087 1.58

102 singlet∆E (eV): 5.51Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 6.57
93a -6.1216 107a 0.4087 2.05
93a -6.1216 111a 0.8450 2.94
95a -5.8354 108a 0.4645 1.22
96a -5.7530 107a 0.4087 3.48
96a -5.7530 108a 0.4645 2.57
97a -5.5872 109a 0.6887 1.47
97a -5.5872 111a 0.8450 1.56
98a -5.4698 107a 0.4087 1.24
98a -5.4698 109a 0.6887 1.09

103 singlet∆E (eV): 5.51Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 106a 0.1982 1.85
96a -5.7530 109a 0.6887 1.76
98a -5.4698 109a 0.6887 6.23
98a -5.4698 113a 0.9552 1.44
99a -5.2710 110a 0.7635 3.61
99a -5.2710 113a 0.9552 2.15
99a -5.2710 114a 1.1007 1.7
101a -4.7294 116a 1.1752 1.24
101a -4.7294 117a 1.2659 2.03
101a -4.7294 119a 1.4080 1.49

104 singlet∆E (eV): 5.53Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 2.69
93a -6.1216 111a 0.8450 2.94
94a -5.9951 105a 0.0144 1.49
94a -5.9951 106a 0.1982 2.95
96a -5.7530 106a 0.1982 1.1
96a -5.7530 107a 0.4087 4.89
96a -5.7530 108a 0.4645 1.04
97a -5.5872 109a 0.6887 3.2
97a -5.5872 111a 0.8450 1.2
98a -5.4698 108a 0.4645 1.42

105 singlet∆E (eV): 5.53Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 114a 1.1007 1.18
93a -6.1216 106a 0.1982 3.96
93a -6.1216 107a 0.4087 1.22
93a -6.1216 111a 0.8450 3.17
93a -6.1216 113a 0.9552 1.07
94a -5.9951 105a 0.0144 1.34
94a -5.9951 111a 0.8450 1.32
94a -5.9951 114a 1.1007 1.34
95a -5.8354 108a 0.4645 1.67
95a -5.8354 111a 0.8450 1.25

106 singlet∆E (eV): 5.54Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0983 104a -0.5388 10.93
91a -6.3034 105a 0.0144 21.63
92a -6.1804 105a 0.0144 3.86
93a -6.1216 105a 0.0144 2.4
94a -5.9951 105a 0.0144 44
97a -5.5872 105a 0.0144 3.97
99a -5.2710 110a 0.7635 1.09
100a -4.7346 121a 1.4941 1.56

107 singlet∆E (eV): 5.55Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 6.04
92a -6.1804 108a 0.4645 1.52
93a -6.1216 106a 0.1982 7.02
93a -6.1216 108a 0.4645 1.06
95a -5.8354 108a 0.4645 4.64
97a -5.5872 109a 0.6887 11.74
98a -5.4698 109a 0.6887 1.31
99a -5.2710 111a 0.8450 2.16
99a -5.2710 113a 0.9552 2.53
99a -5.2710 114a 1.1007 1.79

108 singlet∆E (eV): 5.56Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 3.33
96a -5.7530 108a 0.4645 15.11
97a -5.5872 109a 0.6887 10.1
98a -5.4698 111a 0.8450 1.01
99a -5.2710 110a 0.7635 9.34
99a -5.2710 111a 0.8450 4.9
99a -5.2710 112a 0.8609 1.08
99a -5.2710 113a 0.9552 1.14
100a -4.7346 115a 1.1365 3.48
100a -4.7346 116a 1.1752 3.42

109 singlet∆E (eV): 5.57Osc. strength : 9.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 1.7
96a -5.7530 107a 0.4087 2.13
96a -5.7530 109a 0.6887 3.61
98a -5.4698 108a 0.4645 1.08
98a -5.4698 110a 0.7635 2.38
99a -5.2710 112a 0.8609 6.95
99a -5.2710 113a 0.9552 7.2
101a -4.7294 113a 0.9552 1.47
101a -4.7294 114a 1.1007 1.7
101a -4.7294 115a 1.1365 7.73

110 singlet∆E (eV): 5.57Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 1.66
96a -5.7530 107a 0.4087 2.7
96a -5.7530 109a 0.6887 2.9
98a -5.4698 108a 0.4645 1.25
99a -5.2710 112a 0.8609 7.93
99a -5.2710 113a 0.9552 7.45
101a -4.7294 113a 0.9552 1.57
101a -4.7294 115a 1.1365 6.78
101a -4.7294 116a 1.1752 7.03
101a -4.7294 119a 1.4080 1.29

111 singlet∆E (eV): 5.61Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 111a 0.8450 1.52
92a -6.1804 106a 0.1982 1.06
92a -6.1804 111a 0.8450 1.3
92a -6.1804 116a 1.1752 1.07
93a -6.1216 111a 0.8450 2.55
93a -6.1216 113a 0.9552 1.23
93a -6.1216 114a 1.1007 1.89
94a -5.9951 111a 0.8450 1.1
95a -5.8354 106a 0.1982 1.2
95a -5.8354 111a 0.8450 1.8

112 singlet∆E (eV): 5.61Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 2.05
92a -6.1804 106a 0.1982 6.19
92a -6.1804 107a 0.4087 1.02
92a -6.1804 108a 0.4645 1.03
93a -6.1216 106a 0.1982 2.5
94a -5.9951 106a 0.1982 5.15
94a -5.9951 107a 0.4087 1.13
94a -5.9951 109a 0.6887 2.12
95a -5.8354 106a 0.1982 1.43
95a -5.8354 108a 0.4645 2.97

113 singlet∆E (eV): 5.62Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 106a 0.1982 8.35
96a -5.7530 107a 0.4087 21
96a -5.7530 108a 0.4645 11.83
96a -5.7530 112a 0.8609 2.28
97a -5.5872 109a 0.6887 2.23
98a -5.4698 111a 0.8450 2.65
98a -5.4698 112a 0.8609 2.49
99a -5.2710 110a 0.7635 1.63
100a -4.7346 116a 1.1752 1.02
100a -4.7346 118a 1.3160 1.71

114 singlet∆E (eV): 5.63Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 3.91
92a -6.1804 107a 0.4087 1.08
96a -5.7530 107a 0.4087 1.6
96a -5.7530 108a 0.4645 1.24
98a -5.4698 109a 0.6887 1.81
98a -5.4698 111a 0.8450 2.4
98a -5.4698 112a 0.8609 3.16
98a -5.4698 114a 1.1007 5.91
99a -5.2710 107a 0.4087 1.8
99a -5.2710 108a 0.4645 1.24

115 singlet∆E (eV): 5.63Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 111a 0.8450 1.11
96a -5.7530 107a 0.4087 1.23
96a -5.7530 111a 0.8450 1.44
97a -5.5872 109a 0.6887 5.64
97a -5.5872 111a 0.8450 2.19
98a -5.4698 114a 1.1007 2.2
99a -5.2710 112a 0.8609 2.18
99a -5.2710 114a 1.1007 1.53
100a -4.7346 114a 1.1007 1.05
100a -4.7346 116a 1.1752 2.12

116 singlet∆E (eV): 5.64Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 3.22
93a -6.1216 108a 0.4645 1.05
96a -5.7530 106a 0.1982 1.1
96a -5.7530 107a 0.4087 3.62
96a -5.7530 108a 0.4645 6.12
96a -5.7530 111a 0.8450 2.35
98a -5.4698 110a 0.7635 5.65
99a -5.2710 110a 0.7635 3.62
99a -5.2710 111a 0.8450 4.36
99a -5.2710 113a 0.9552 2.94

117 singlet∆E (eV): 5.65Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 8.96
92a -6.1804 107a 0.4087 3
93a -6.1216 105a 0.0144 2.42
93a -6.1216 106a 0.1982 4.12
93a -6.1216 107a 0.4087 3.19
93a -6.1216 108a 0.4645 2.31
96a -5.7530 107a 0.4087 3.71
96a -5.7530 108a 0.4645 4.02
96a -5.7530 111a 0.8450 1.06
97a -5.5872 111a 0.8450 6.53

118 singlet∆E (eV): 5.65Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 105a 0.0144 9.61
92a -6.1804 106a 0.1982 1.08
93a -6.1216 105a 0.0144 28.24
96a -5.7530 107a 0.4087 2.31
98a -5.4698 110a 0.7635 2.88
99a -5.2710 114a 1.1007 2.24
102a -4.6902 118a 1.3160 4.68
102a -4.6902 119a 1.4080 3.6
102a -4.6902 120a 1.4733 2.69
102a -4.6902 121a 1.4941 1.04

119 singlet∆E (eV): 5.65Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 105a 0.0144 20.94
92a -6.1804 106a 0.1982 1.8
93a -6.1216 105a 0.0144 33.85
96a -5.7530 107a 0.4087 4.69
98a -5.4698 110a 0.7635 1.46
99a -5.2710 114a 1.1007 1.58
102a -4.6902 118a 1.3160 1.31
102a -4.6902 119a 1.4080 3.62
102a -4.6902 120a 1.4733 2.55
102a -4.6902 121a 1.4941 1.23

120 singlet∆E (eV): 5.67Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.79
94a -5.9951 108a 0.4645 1.32
95a -5.8354 106a 0.1982 4.72
95a -5.8354 107a 0.4087 6.3
95a -5.8354 108a 0.4645 1.84
95a -5.8354 110a 0.7635 1.02
96a -5.7530 106a 0.1982 1.29
96a -5.7530 108a 0.4645 1.13
96a -5.7530 109a 0.6887 3.21
97a -5.5872 110a 0.7635 2.08

121 singlet∆E (eV): 5.68Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 107a 0.4087 1.69
96a -5.7530 108a 0.4645 2.57
96a -5.7530 109a 0.6887 6.48
96a -5.7530 111a 0.8450 1.37
97a -5.5872 110a 0.7635 2.07
98a -5.4698 110a 0.7635 2.74
99a -5.2710 113a 0.9552 1.67
99a -5.2710 116a 1.1752 2.48
101a -4.7294 113a 0.9552 1.68
101a -4.7294 114a 1.1007 1.39

122 singlet∆E (eV): 5.68Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 105a 0.0144 2.55
92a -6.1804 108a 0.4645 1.04
93a -6.1216 106a 0.1982 1.28
95a -5.8354 106a 0.1982 15.3
95a -5.8354 107a 0.4087 11.5
95a -5.8354 108a 0.4645 2.84
95a -5.8354 110a 0.7635 1.33
96a -5.7530 107a 0.4087 2.26
96a -5.7530 109a 0.6887 3.27
96a -5.7530 110a 0.7635 3.04

123 singlet∆E (eV): 5.69Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.45
94a -5.9951 111a 0.8450 2.23
94a -5.9951 113a 0.9552 1.16
94a -5.9951 123a 1.6510 1.05
96a -5.7530 107a 0.4087 1.3
96a -5.7530 108a 0.4645 2.94
97a -5.5872 111a 0.8450 1.95
97a -5.5872 114a 1.1007 2.8
97a -5.5872 115a 1.1365 1.09
97a -5.5872 116a 1.1752 1.91

124 singlet∆E (eV): 5.69Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 105a 0.0144 3.76
92a -6.1804 111a 0.8450 2.03
93a -6.1216 105a 0.0144 1.58
95a -5.8354 107a 0.4087 2.16
96a -5.7530 109a 0.6887 1.49
97a -5.5872 111a 0.8450 4.2
97a -5.5872 113a 0.9552 1.93
97a -5.5872 114a 1.1007 1.29
98a -5.4698 110a 0.7635 10.21
98a -5.4698 114a 1.1007 1.16

125 singlet∆E (eV): 5.70Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 105a 0.0144 3.42
92a -6.1804 105a 0.0144 13.05
93a -6.1216 105a 0.0144 9.78
95a -5.8354 106a 0.1982 1.76
95a -5.8354 107a 0.4087 1.37
95a -5.8354 108a 0.4645 1.07
96a -5.7530 111a 0.8450 1.11
97a -5.5872 110a 0.7635 7.39
97a -5.5872 112a 0.8609 2.59
97a -5.5872 114a 1.1007 1.6

126 singlet∆E (eV): 5.70Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.2
92a -6.1804 105a 0.0144 2.3
94a -5.9951 111a 0.8450 2.01
95a -5.8354 107a 0.4087 1.41
96a -5.7530 109a 0.6887 2.61
97a -5.5872 110a 0.7635 2.84
99a -5.2710 113a 0.9552 1.08
99a -5.2710 114a 1.1007 3.2
99a -5.2710 116a 1.1752 1.12
99a -5.2710 117a 1.2659 1.51

127 singlet∆E (eV): 5.71Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 105a 0.0144 3.94
92a -6.1804 105a 0.0144 25.43
93a -6.1216 105a 0.0144 12.26
95a -5.8354 107a 0.4087 1.37
95a -5.8354 111a 0.8450 1.11
96a -5.7530 111a 0.8450 1.1
97a -5.5872 110a 0.7635 7.03
97a -5.5872 112a 0.8609 1.54
97a -5.5872 114a 1.1007 2.54
98a -5.4698 110a 0.7635 5.91

128 singlet∆E (eV): 5.72Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 105a 0.0144 2.52
93a -6.1216 106a 0.1982 1.61
95a -5.8354 109a 0.6887 3.12
96a -5.7530 107a 0.4087 1.92
96a -5.7530 109a 0.6887 3.89
96a -5.7530 111a 0.8450 1.36
97a -5.5872 110a 0.7635 7.41
97a -5.5872 111a 0.8450 1.15
98a -5.4698 111a 0.8450 4.1
98a -5.4698 112a 0.8609 4.67

129 singlet∆E (eV): 5.72Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 105a 0.0144 1.1
92a -6.1804 105a 0.0144 5.98
92a -6.1804 106a 0.1982 5.06
93a -6.1216 105a 0.0144 1.14
95a -5.8354 108a 0.4645 12.49
95a -5.8354 109a 0.6887 3.93
95a -5.8354 111a 0.8450 2.28
96a -5.7530 108a 0.4645 1.84
97a -5.5872 110a 0.7635 4.13
98a -5.4698 111a 0.8450 2.46

130 singlet∆E (eV): 5.73Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 1.05
92a -6.1804 111a 0.8450 1.27
94a -5.9951 108a 0.4645 1.91
96a -5.7530 108a 0.4645 1.2
96a -5.7530 109a 0.6887 4.07
97a -5.5872 111a 0.8450 2.54
98a -5.4698 112a 0.8609 4.32
98a -5.4698 113a 0.9552 3.55
98a -5.4698 114a 1.1007 4.65
99a -5.2710 111a 0.8450 3.23

131 singlet∆E (eV): 5.73Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 108a 0.4645 5.47
95a -5.8354 109a 0.6887 2.84
95a -5.8354 111a 0.8450 1.37
96a -5.7530 108a 0.4645 1.69
96a -5.7530 111a 0.8450 1.82
97a -5.5872 110a 0.7635 1.6
99a -5.2710 112a 0.8609 1.04
99a -5.2710 116a 1.1752 2.75
100a -4.7346 117a 1.2659 5.23
100a -4.7346 118a 1.3160 3.66

132 singlet∆E (eV): 5.74Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.73
91a -6.3034 114a 1.1007 1.57
92a -6.1804 111a 0.8450 1.41
94a -5.9951 107a 0.4087 1.07
94a -5.9951 111a 0.8450 5.4
96a -5.7530 109a 0.6887 1.25
97a -5.5872 111a 0.8450 1.41
97a -5.5872 112a 0.8609 1.07
97a -5.5872 114a 1.1007 12.55
97a -5.5872 117a 1.2659 1.86

133 singlet∆E (eV): 5.75Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 111a 0.8450 1.43
95a -5.8354 107a 0.4087 1.17
95a -5.8354 109a 0.6887 1.43
96a -5.7530 109a 0.6887 23.68
96a -5.7530 113a 0.9552 3.94
97a -5.5872 110a 0.7635 6.33
97a -5.5872 111a 0.8450 1.54
98a -5.4698 109a 0.6887 1.3
98a -5.4698 113a 0.9552 1.16
98a -5.4698 114a 1.1007 4.09

134 singlet∆E (eV): 5.75Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.47
93a -6.1216 106a 0.1982 1.07
95a -5.8354 106a 0.1982 3.25
95a -5.8354 107a 0.4087 13.3
95a -5.8354 108a 0.4645 16.42
95a -5.8354 110a 0.7635 1.17
95a -5.8354 112a 0.8609 1.25
95a -5.8354 113a 0.9552 3.53
96a -5.7530 109a 0.6887 3.04
96a -5.7530 110a 0.7635 1.55

135 singlet∆E (eV): 5.75Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 110a 0.7635 1.26
101a -4.7294 113a 0.9552 1.66
101a -4.7294 115a 1.1365 1.72
101a -4.7294 116a 1.1752 1.11
101a -4.7294 117a 1.2659 11.13
101a -4.7294 120a 1.4733 27.71
101a -4.7294 122a 1.6210 30.09
101a -4.7294 123a 1.6510 1.61
101a -4.7294 129a 2.2178 1.44
101a -4.7294 132a 2.4359 5.31

136 singlet∆E (eV): 5.76Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 5.08
93a -6.1216 106a 0.1982 1.96
95a -5.8354 108a 0.4645 3.09
95a -5.8354 109a 0.6887 10.46
96a -5.7530 107a 0.4087 1.35
96a -5.7530 111a 0.8450 1.12
97a -5.5872 109a 0.6887 1.2
97a -5.5872 110a 0.7635 10
97a -5.5872 112a 0.8609 3.33
98a -5.4698 110a 0.7635 10.08

137 singlet∆E (eV): 5.77Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 2.23
93a -6.1216 106a 0.1982 1.94
94a -5.9951 106a 0.1982 1.58
95a -5.8354 109a 0.6887 10.24
96a -5.7530 107a 0.4087 1.38
96a -5.7530 109a 0.6887 1.11
97a -5.5872 109a 0.6887 1.35
97a -5.5872 110a 0.7635 1.05
98a -5.4698 112a 0.8609 8.9
98a -5.4698 113a 0.9552 2.09

138 singlet∆E (eV): 5.79Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 2.77
92a -6.1804 106a 0.1982 1.19
93a -6.1216 106a 0.1982 1.27
94a -5.9951 109a 0.6887 1.57
95a -5.8354 108a 0.4645 4.64
96a -5.7530 107a 0.4087 1.08
97a -5.5872 110a 0.7635 1.89
97a -5.5872 111a 0.8450 1.72
97a -5.5872 112a 0.8609 1.79
98a -5.4698 111a 0.8450 4.7

139 singlet∆E (eV): 5.79Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 20.96
94a -5.9951 106a 0.1982 4.92
94a -5.9951 108a 0.4645 6.26
94a -5.9951 109a 0.6887 1.35
94a -5.9951 110a 0.7635 1.32
95a -5.8354 107a 0.4087 1.22
95a -5.8354 111a 0.8450 1.09
97a -5.5872 107a 0.4087 1.52
97a -5.5872 109a 0.6887 4.12
97a -5.5872 112a 0.8609 1.36

140 singlet∆E (eV): 5.80Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 7.23
94a -5.9951 109a 0.6887 2.8
94a -5.9951 111a 0.8450 1.01
96a -5.7530 111a 0.8450 1.56
97a -5.5872 110a 0.7635 5.46
97a -5.5872 111a 0.8450 6.3
98a -5.4698 111a 0.8450 2.78
98a -5.4698 112a 0.8609 14.59
98a -5.4698 116a 1.1752 2.12
99a -5.2710 110a 0.7635 3.17

141 singlet∆E (eV): 5.80Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 108a 0.4645 2.54
95a -5.8354 107a 0.4087 5.86
95a -5.8354 108a 0.4645 8.05
95a -5.8354 109a 0.6887 14.85
96a -5.7530 109a 0.6887 1.65
96a -5.7530 111a 0.8450 1.61
97a -5.5872 110a 0.7635 1.03
97a -5.5872 113a 0.9552 1.55
98a -5.4698 112a 0.8609 1.41
98a -5.4698 113a 0.9552 9.77

142 singlet∆E (eV): 5.82Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.59
92a -6.1804 106a 0.1982 1.85
93a -6.1216 108a 0.4645 1.4
94a -5.9951 107a 0.4087 3.48
94a -5.9951 108a 0.4645 17.01
95a -5.8354 109a 0.6887 11.28
97a -5.5872 111a 0.8450 2.16
97a -5.5872 112a 0.8609 3.88
97a -5.5872 113a 0.9552 2.92
98a -5.4698 110a 0.7635 1.44

143 singlet∆E (eV): 5.82Osc. strength : 9.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.33
94a -5.9951 106a 0.1982 1.94
94a -5.9951 107a 0.4087 13.59
94a -5.9951 108a 0.4645 9.32
94a -5.9951 109a 0.6887 1.92
94a -5.9951 113a 0.9552 1.03
94a -5.9951 114a 1.1007 1.02
95a -5.8354 109a 0.6887 1.13
97a -5.5872 110a 0.7635 1.73
98a -5.4698 111a 0.8450 2.12

144 singlet∆E (eV): 5.84Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 107a 0.4087 11.61
94a -5.9951 108a 0.4645 2.63
94a -5.9951 111a 0.8450 2.03
94a -5.9951 113a 0.9552 2.07
94a -5.9951 114a 1.1007 5.56
94a -5.9951 120a 1.4733 1.89
96a -5.7530 114a 1.1007 1.15
97a -5.5872 111a 0.8450 6.49
97a -5.5872 114a 1.1007 5.56
98a -5.4698 116a 1.1752 1.39

145 singlet∆E (eV): 5.85Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.5872 110a 0.7635 2.77
97a -5.5872 111a 0.8450 2.29
97a -5.5872 112a 0.8609 2.13
97a -5.5872 114a 1.1007 1.98
98a -5.4698 110a 0.7635 1.08
98a -5.4698 113a 0.9552 2.99
99a -5.2710 115a 1.1365 1.26
99a -5.2710 116a 1.1752 5.81
99a -5.2710 120a 1.4733 1.04
100a -4.7346 118a 1.3160 1.96

146 singlet∆E (eV): 5.86Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.39
94a -5.9951 107a 0.4087 2.88
94a -5.9951 108a 0.4645 2.27
94a -5.9951 114a 1.1007 2.78
94a -5.9951 116a 1.1752 1.63
94a -5.9951 120a 1.4733 1.46
94a -5.9951 123a 1.6510 1.51
95a -5.8354 109a 0.6887 6.04
97a -5.5872 112a 0.8609 6.01
97a -5.5872 113a 0.9552 3.42

147 singlet∆E (eV): 5.86Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 108a 0.4645 4.12
94a -5.9951 109a 0.6887 1.57
94a -5.9951 114a 1.1007 3.25
94a -5.9951 116a 1.1752 1.01
94a -5.9951 120a 1.4733 1.88
94a -5.9951 123a 1.6510 1.53
96a -5.7530 111a 0.8450 2.28
97a -5.5872 110a 0.7635 6.19
97a -5.5872 112a 0.8609 18.99
97a -5.5872 114a 1.1007 2.92

148 singlet∆E (eV): 5.87Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.58
94a -5.9951 107a 0.4087 1.07
94a -5.9951 108a 0.4645 3.88
94a -5.9951 114a 1.1007 1.46
94a -5.9951 120a 1.4733 1.27
95a -5.8354 111a 0.8450 1.65
96a -5.7530 111a 0.8450 2.08
97a -5.5872 112a 0.8609 1.95
97a -5.5872 113a 0.9552 1
97a -5.5872 114a 1.1007 1.37

149 singlet∆E (eV): 5.87Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 107a 0.4087 1.96
97a -5.5872 110a 0.7635 1.2
97a -5.5872 112a 0.8609 3.44
98a -5.4698 112a 0.8609 2.33
98a -5.4698 114a 1.1007 2.04
99a -5.2710 115a 1.1365 12.25
99a -5.2710 116a 1.1752 3.39
99a -5.2710 117a 1.2659 9.13
101a -4.7294 118a 1.3160 1.17
101a -4.7294 119a 1.4080 4.68

150 singlet∆E (eV): 5.89Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9951 108a 0.4645 1.33
97a -5.5872 112a 0.8609 1.55
101a -4.7294 119a 1.4080 1.44
101a -4.7294 120a 1.4733 6.62
101a -4.7294 121a 1.4941 15.28
101a -4.7294 122a 1.6210 5.62
101a -4.7294 124a 1.7735 41.54
101a -4.7294 127a 2.0183 1.96
101a -4.7294 128a 2.1203 1.14
101a -4.7294 129a 2.2178 2.1

151 singlet∆E (eV): 5.89Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 106a 0.1982 1.24
93a -6.1216 109a 0.6887 1.3
94a -5.9951 108a 0.4645 1.07
94a -5.9951 109a 0.6887 1.46
96a -5.7530 109a 0.6887 1.03
96a -5.7530 110a 0.7635 6.47
96a -5.7530 111a 0.8450 2.28
97a -5.5872 112a 0.8609 4.76
97a -5.5872 113a 0.9552 1.26
98a -5.4698 112a 0.8609 2.48

152 singlet∆E (eV): 5.90Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.25
94a -5.9951 107a 0.4087 3.32
94a -5.9951 109a 0.6887 1.25
95a -5.8354 109a 0.6887 1.02
96a -5.7530 109a 0.6887 2.61
96a -5.7530 110a 0.7635 3.54
97a -5.5872 111a 0.8450 1.07
97a -5.5872 113a 0.9552 1.15
98a -5.4698 115a 1.1365 1.26
99a -5.2710 115a 1.1365 4.26

153 singlet∆E (eV): 5.90Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 2.27
93a -6.1216 106a 0.1982 2.95
94a -5.9951 106a 0.1982 3.72
94a -5.9951 107a 0.4087 13.73
94a -5.9951 108a 0.4645 14.56
94a -5.9951 109a 0.6887 2.37
94a -5.9951 112a 0.8609 3.45
95a -5.8354 109a 0.6887 1.64
95a -5.8354 110a 0.7635 1.12
96a -5.7530 111a 0.8450 1.23

154 singlet∆E (eV): 5.92Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.7530 110a 0.7635 3.6
96a -5.7530 111a 0.8450 5.19
96a -5.7530 113a 0.9552 1.77
97a -5.5872 114a 1.1007 2.29
98a -5.4698 110a 0.7635 1.86
98a -5.4698 114a 1.1007 1.86
98a -5.4698 115a 1.1365 1.65
99a -5.2710 115a 1.1365 6.01
99a -5.2710 116a 1.1752 7.52
99a -5.2710 117a 1.2659 12.76

155 singlet∆E (eV): 5.93Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.88
94a -5.9951 107a 0.4087 1.7
95a -5.8354 110a 0.7635 2.08
95a -5.8354 111a 0.8450 1.38
96a -5.7530 107a 0.4087 1.84
96a -5.7530 111a 0.8450 1.63
96a -5.7530 112a 0.8609 2.3
96a -5.7530 114a 1.1007 2.47
96a -5.7530 116a 1.1752 2.34
96a -5.7530 120a 1.4733 1.54

156 singlet∆E (eV): 5.93Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 2.87
92a -6.1804 106a 0.1982 1.22
92a -6.1804 107a 0.4087 2.11
92a -6.1804 108a 0.4645 1.13
92a -6.1804 109a 0.6887 1.34
93a -6.1216 107a 0.4087 1.21
93a -6.1216 108a 0.4645 4.88
94a -5.9951 107a 0.4087 4.28
95a -5.8354 109a 0.6887 1.81
95a -5.8354 114a 1.1007 1.29

157 singlet∆E (eV): 5.94Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 1.5
92a -6.1804 114a 1.1007 1.97
92a -6.1804 116a 1.1752 1.38
92a -6.1804 120a 1.4733 1.03
93a -6.1216 106a 0.1982 1.23
93a -6.1216 107a 0.4087 6.87
93a -6.1216 123a 1.6510 1.63
94a -5.9951 107a 0.4087 1.82
94a -5.9951 108a 0.4645 1.34
95a -5.8354 110a 0.7635 3.91

158 singlet∆E (eV): 5.95Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 34.14
90a -7.0983 104a -0.5388 2.46
92a -6.1804 106a 0.1982 2.99
93a -6.1216 106a 0.1982 1.81
93a -6.1216 107a 0.4087 2.09
94a -5.9951 109a 0.6887 2.75
94a -5.9951 111a 0.8450 1.69
94a -5.9951 114a 1.1007 1.22
95a -5.8354 111a 0.8450 1.47
96a -5.7530 110a 0.7635 1.7

159 singlet∆E (eV): 5.96Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 108a 0.4645 1.62
94a -5.9951 107a 0.4087 1.11
95a -5.8354 110a 0.7635 1.14
95a -5.8354 111a 0.8450 1.67
95a -5.8354 114a 1.1007 1.35
95a -5.8354 115a 1.1365 1.67
95a -5.8354 116a 1.1752 1.78
96a -5.7530 112a 0.8609 1.35
98a -5.4698 117a 1.2659 1.12
99a -5.2710 115a 1.1365 2.17

160 singlet∆E (eV): 5.96Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 15.67
91a -6.3034 106a 0.1982 2.45
92a -6.1804 106a 0.1982 2.2
93a -6.1216 106a 0.1982 1.62
93a -6.1216 107a 0.4087 3.13
94a -5.9951 109a 0.6887 3.42
96a -5.7530 112a 0.8609 1.26
97a -5.5872 112a 0.8609 2.45
97a -5.5872 114a 1.1007 2.2
97a -5.5872 115a 1.1365 1.25

161 singlet∆E (eV): 5.97Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 10.19
90a -7.0983 104a -0.5388 4.37
91a -6.3034 105a 0.0144 2.46
92a -6.1804 106a 0.1982 3.03
93a -6.1216 106a 0.1982 2.05
93a -6.1216 107a 0.4087 8.93
93a -6.1216 108a 0.4645 3.28
94a -5.9951 107a 0.4087 1.61
94a -5.9951 114a 1.1007 1.18
96a -5.7530 114a 1.1007 3

162 singlet∆E (eV): 5.98Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 1.29
92a -6.1804 107a 0.4087 3.3
92a -6.1804 108a 0.4645 3.21
93a -6.1216 106a 0.1982 1.54
93a -6.1216 109a 0.6887 1.13
94a -5.9951 106a 0.1982 1.26
94a -5.9951 109a 0.6887 7.91
95a -5.8354 116a 1.1752 1.14
96a -5.7530 111a 0.8450 2.07
96a -5.7530 112a 0.8609 1.87

163 singlet∆E (eV): 5.98Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 18.28
90a -7.0983 104a -0.5388 2.56
91a -6.3034 105a 0.0144 2.96
93a -6.1216 107a 0.4087 3.21
93a -6.1216 108a 0.4645 3.14
93a -6.1216 114a 1.1007 3.01
93a -6.1216 115a 1.1365 1.23
93a -6.1216 116a 1.1752 2.14
93a -6.1216 119a 1.4080 1.74
94a -5.9951 114a 1.1007 1.39

164 singlet∆E (eV): 5.98Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 106a 0.1982 5.78
93a -6.1216 108a 0.4645 7.67
94a -5.9951 109a 0.6887 3.73
94a -5.9951 114a 1.1007 1.62
95a -5.8354 107a 0.4087 1.89
95a -5.8354 112a 0.8609 2.06
96a -5.7530 110a 0.7635 4.99
96a -5.7530 111a 0.8450 1.61
96a -5.7530 112a 0.8609 4.28
96a -5.7530 113a 0.9552 1.49

165 singlet∆E (eV): 5.99Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.0412 105a 0.0144 1.68
90a -7.0983 104a -0.5388 9.89
91a -6.3034 105a 0.0144 7.32
91a -6.3034 106a 0.1982 1.22
92a -6.1804 107a 0.4087 1.06
92a -6.1804 108a 0.4645 1.17
93a -6.1216 108a 0.4645 1.32
94a -5.9951 106a 0.1982 1.45
94a -5.9951 109a 0.6887 5.35
96a -5.7530 110a 0.7635 3.85

166 singlet∆E (eV): 5.99Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 4.8
92a -6.1804 106a 0.1982 3.16
92a -6.1804 107a 0.4087 6.95
92a -6.1804 114a 1.1007 1.23
93a -6.1216 108a 0.4645 5.06
94a -5.9951 109a 0.6887 4.67
95a -5.8354 109a 0.6887 1.4
95a -5.8354 111a 0.8450 8.03
96a -5.7530 110a 0.7635 2.96
96a -5.7530 111a 0.8450 3.9

167 singlet∆E (eV): 6.00Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.0412 105a 0.0144 1.83
90a -7.0983 104a -0.5388 10.48
91a -6.3034 105a 0.0144 7.75
91a -6.3034 106a 0.1982 1.85
92a -6.1804 107a 0.4087 3.04
92a -6.1804 108a 0.4645 3.27
93a -6.1216 106a 0.1982 1.32
93a -6.1216 117a 1.2659 1.43
94a -5.9951 109a 0.6887 6.21
96a -5.7530 112a 0.8609 1.38

168 singlet∆E (eV): 6.01Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.1556 104a -0.5388 1.36
90a -7.0983 104a -0.5388 1.77
91a -6.3034 105a 0.0144 1.75
92a -6.1804 106a 0.1982 3.34
92a -6.1804 107a 0.4087 1.68
92a -6.1804 108a 0.4645 2.13
92a -6.1804 112a 0.8609 2.04
93a -6.1216 108a 0.4645 7.09
93a -6.1216 114a 1.1007 3.03
93a -6.1216 119a 1.4080 1.86

169 singlet∆E (eV): 6.01Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0983 104a -0.5388 2.97
91a -6.3034 105a 0.0144 2.33
91a -6.3034 106a 0.1982 1.01
92a -6.1804 107a 0.4087 3.1
92a -6.1804 108a 0.4645 4.57
92a -6.1804 109a 0.6887 1.87
93a -6.1216 117a 1.2659 1.31
94a -5.9951 109a 0.6887 3.22
94a -5.9951 111a 0.8450 1.72
95a -5.8354 109a 0.6887 1.28

170 singlet∆E (eV): 6.02Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8354 110a 0.7635 1.46
96a -5.7530 112a 0.8609 9.3
98a -5.4698 115a 1.1365 2.63
98a -5.4698 117a 1.2659 1.36
100a -4.7346 119a 1.4080 2.24
100a -4.7346 121a 1.4941 2.7
100a -4.7346 122a 1.6210 2.52
100a -4.7346 123a 1.6510 1.93
100a -4.7346 124a 1.7735 1.71
100a -4.7346 125a 1.9084 10.67

171 singlet∆E (eV): 6.03Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 6.9
91a -6.3034 107a 0.4087 1.09
92a -6.1804 108a 0.4645 11.33
92a -6.1804 109a 0.6887 1.63
93a -6.1216 106a 0.1982 4.42
93a -6.1216 107a 0.4087 1.48
93a -6.1216 108a 0.4645 3.02
93a -6.1216 110a 0.7635 1.04
93a -6.1216 112a 0.8609 1.03
94a -5.9951 109a 0.6887 1.69

172 singlet∆E (eV): 6.03Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 114a 1.1007 1.02
93a -6.1216 107a 0.4087 1.33
93a -6.1216 108a 0.4645 2.39
93a -6.1216 114a 1.1007 1.15
94a -5.9951 109a 0.6887 1.66
94a -5.9951 110a 0.7635 1.83
94a -5.9951 111a 0.8450 2.28
94a -5.9951 114a 1.1007 3.21
95a -5.8354 110a 0.7635 5.92
95a -5.8354 117a 1.2659 1.46

173 singlet∆E (eV): 6.04Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 108a 0.4645 7.12
92a -6.1804 109a 0.6887 1.34
93a -6.1216 107a 0.4087 5.63
93a -6.1216 108a 0.4645 1.03
93a -6.1216 109a 0.6887 2.44
93a -6.1216 114a 1.1007 2.55
94a -5.9951 109a 0.6887 1.3
95a -5.8354 111a 0.8450 3.13
95a -5.8354 114a 1.1007 1
96a -5.7530 110a 0.7635 9.37

174 singlet∆E (eV): 6.05Osc. strength : 5.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.0983 104a -0.5388 3.34
91a -6.3034 105a 0.0144 2.33
92a -6.1804 108a 0.4645 3.17
92a -6.1804 114a 1.1007 1.22
93a -6.1216 106a 0.1982 1.48
95a -5.8354 110a 0.7635 2.12
97a -5.5872 113a 0.9552 4.63
97a -5.5872 115a 1.1365 1.45
97a -5.5872 116a 1.1752 3.9
98a -5.4698 115a 1.1365 7.29

175 singlet∆E (eV): 6.05Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 107a 0.4087 6.78
92a -6.1804 110a 0.7635 1.39
92a -6.1804 111a 0.8450 1.84
92a -6.1804 113a 0.9552 1.94
93a -6.1216 107a 0.4087 1.26
94a -5.9951 111a 0.8450 2.24
94a -5.9951 114a 1.1007 3.74
94a -5.9951 123a 1.6510 1.1
95a -5.8354 110a 0.7635 7.94
95a -5.8354 114a 1.1007 1.22

176 singlet∆E (eV): 6.06Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 106a 0.1982 2.51
91a -6.3034 108a 0.4645 1.03
92a -6.1804 107a 0.4087 2.03
92a -6.1804 108a 0.4645 2.7
92a -6.1804 110a 0.7635 1.48
93a -6.1216 106a 0.1982 2.83
93a -6.1216 107a 0.4087 5.58
93a -6.1216 108a 0.4645 3.11
93a -6.1216 109a 0.6887 1.65
94a -5.9951 109a 0.6887 1.02

177 singlet∆E (eV): 6.07Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 107a 0.4087 1.08
93a -6.1216 106a 0.1982 1.99
93a -6.1216 107a 0.4087 7.29
95a -5.8354 110a 0.7635 11.51
95a -5.8354 111a 0.8450 1.15
95a -5.8354 112a 0.8609 1.24
95a -5.8354 113a 0.9552 1.32
96a -5.7530 110a 0.7635 3.35
96a -5.7530 112a 0.8609 1.9
98a -5.4698 115a 1.1365 1.26

178 singlet∆E (eV): 6.07Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 2.76
91a -6.3034 107a 0.4087 2.15
92a -6.1804 107a 0.4087 4.56
92a -6.1804 108a 0.4645 12.12
92a -6.1804 109a 0.6887 3.12
92a -6.1804 111a 0.8450 1.86
93a -6.1216 107a 0.4087 4.15
93a -6.1216 108a 0.4645 4.26
95a -5.8354 110a 0.7635 3.74
96a -5.7530 111a 0.8450 1.18

179 singlet∆E (eV): 6.08Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 108a 0.4645 2.02
93a -6.1216 109a 0.6887 3.2
94a -5.9951 109a 0.6887 2.82
94a -5.9951 110a 0.7635 1.87
95a -5.8354 110a 0.7635 2.16
96a -5.7530 112a 0.8609 1.08
96a -5.7530 113a 0.9552 1.04
97a -5.5872 114a 1.1007 2.08
97a -5.5872 115a 1.1365 14.16
97a -5.5872 116a 1.1752 2.51

180 singlet∆E (eV): 6.09Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 107a 0.4087 1.81
91a -6.3034 108a 0.4645 1.49
92a -6.1804 108a 0.4645 1.36
95a -5.8354 113a 0.9552 1.73
96a -5.7530 113a 0.9552 2.22
97a -5.5872 116a 1.1752 3.17
98a -5.4698 115a 1.1365 6.84
98a -5.4698 117a 1.2659 2.07
98a -5.4698 118a 1.3160 4.9
98a -5.4698 119a 1.4080 4.34

181 singlet∆E (eV): 6.09Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 1.37
92a -6.1804 107a 0.4087 12.35
92a -6.1804 108a 0.4645 5.9
93a -6.1216 108a 0.4645 6.11
93a -6.1216 109a 0.6887 3.55
95a -5.8354 109a 0.6887 1.26
95a -5.8354 110a 0.7635 1.13
96a -5.7530 109a 0.6887 1.2
96a -5.7530 111a 0.8450 2.26
96a -5.7530 113a 0.9552 4.67

182 singlet∆E (eV): 6.10Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 109a 0.6887 1.03
93a -6.1216 109a 0.6887 1.79
95a -5.8354 110a 0.7635 1.38
96a -5.7530 111a 0.8450 1.7
96a -5.7530 112a 0.8609 3.93
97a -5.5872 116a 1.1752 14.58
97a -5.5872 117a 1.2659 1.55
98a -5.4698 115a 1.1365 1.05
98a -5.4698 118a 1.3160 1.45
99a -5.2710 119a 1.4080 1.47

183 singlet∆E (eV): 6.11Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 15.96
91a -6.3034 107a 0.4087 1.62
92a -6.1804 108a 0.4645 1.69
93a -6.1216 107a 0.4087 2.13
93a -6.1216 108a 0.4645 2.54
96a -5.7530 111a 0.8450 1.38
96a -5.7530 113a 0.9552 20.04
98a -5.4698 118a 1.3160 12.75
98a -5.4698 119a 1.4080 4.84
99a -5.2710 117a 1.2659 1.67

184 singlet∆E (eV): 6.11Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 1.02
91a -6.3034 107a 0.4087 6.63
91a -6.3034 108a 0.4645 2.1
92a -6.1804 107a 0.4087 1.11
93a -6.1216 108a 0.4645 1.41
93a -6.1216 109a 0.6887 4.51
95a -5.8354 113a 0.9552 9.61
96a -5.7530 110a 0.7635 1.09
96a -5.7530 112a 0.8609 3.04
96a -5.7530 113a 0.9552 5.58

185 singlet∆E (eV): 6.11Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 16.79
91a -6.3034 107a 0.4087 13.37
91a -6.3034 108a 0.4645 4.74
92a -6.1804 106a 0.1982 1.62
92a -6.1804 107a 0.4087 2.82
92a -6.1804 108a 0.4645 2.24
94a -5.9951 113a 0.9552 1.09
95a -5.8354 113a 0.9552 1.03
96a -5.7530 112a 0.8609 1.5
97a -5.5872 115a 1.1365 2.92

186 singlet∆E (eV): 6.12Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 14.5
91a -6.3034 107a 0.4087 3.76
91a -6.3034 108a 0.4645 6.99
95a -5.8354 110a 0.7635 2.96
96a -5.7530 111a 0.8450 1.28
96a -5.7530 114a 1.1007 1.26
97a -5.5872 116a 1.1752 2.45
97a -5.5872 117a 1.2659 2.62
98a -5.4698 117a 1.2659 3.29
99a -5.2710 119a 1.4080 6.54

187 singlet∆E (eV): 6.12Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 20.5
91a -6.3034 107a 0.4087 14.5
91a -6.3034 108a 0.4645 1.49
92a -6.1804 108a 0.4645 1.94
96a -5.7530 116a 1.1752 1.38
97a -5.5872 115a 1.1365 3.16
97a -5.5872 116a 1.1752 2.26
97a -5.5872 118a 1.3160 1.53
98a -5.4698 118a 1.3160 2.3
98a -5.4698 119a 1.4080 3.31

188 singlet∆E (eV): 6.13Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 14.21
91a -6.3034 107a 0.4087 3
91a -6.3034 108a 0.4645 1.26
92a -6.1804 107a 0.4087 1.47
93a -6.1216 107a 0.4087 1.12
93a -6.1216 109a 0.6887 4.32
95a -5.8354 110a 0.7635 2.61
95a -5.8354 111a 0.8450 1.11
95a -5.8354 113a 0.9552 4.29
96a -5.7530 111a 0.8450 1.05

189 singlet∆E (eV): 6.14Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2638 104a -0.5388 1.51
92a -6.1804 107a 0.4087 1.27
92a -6.1804 108a 0.4645 1.68
92a -6.1804 109a 0.6887 2.93
92a -6.1804 111a 0.8450 1.45
93a -6.1216 117a 1.2659 1.01
95a -5.8354 111a 0.8450 2.29
95a -5.8354 112a 0.8609 1.08
96a -5.7530 112a 0.8609 1.22
96a -5.7530 115a 1.1365 1.15

190 singlet∆E (eV): 6.15Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 107a 0.4087 13.56
91a -6.3034 108a 0.4645 13.96
94a -5.9951 112a 0.8609 3.02
95a -5.8354 112a 0.8609 2.29
95a -5.8354 113a 0.9552 12.44
96a -5.7530 113a 0.9552 1.53
97a -5.5872 115a 1.1365 3.39
98a -5.4698 117a 1.2659 3.1
98a -5.4698 118a 1.3160 1.77
99a -5.2710 121a 1.4941 2.63

191 singlet∆E (eV): 6.15Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 108a 0.4645 6.88
92a -6.1804 109a 0.6887 9.58
93a -6.1216 109a 0.6887 12.2
94a -5.9951 110a 0.7635 1.12
95a -5.8354 111a 0.8450 2.11
95a -5.8354 113a 0.9552 1.29
96a -5.7530 111a 0.8450 1.7
97a -5.5872 115a 1.1365 4.98
97a -5.5872 116a 1.1752 2.12
98a -5.4698 115a 1.1365 3.55

192 singlet∆E (eV): 6.15Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 107a 0.4087 8.56
91a -6.3034 108a 0.4645 2.21
93a -6.1216 109a 0.6887 5.52
95a -5.8354 111a 0.8450 1.61
95a -5.8354 113a 0.9552 5.01
97a -5.5872 118a 1.3160 2.24
97a -5.5872 119a 1.4080 1.76
98a -5.4698 118a 1.3160 1.71
99a -5.2710 121a 1.4941 2.2
99a -5.2710 123a 1.6510 1.01

193 singlet∆E (eV): 6.16Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 108a 0.4645 10.68
93a -6.1216 107a 0.4087 1.24
95a -5.8354 110a 0.7635 1.11
95a -5.8354 113a 0.9552 9.7
95a -5.8354 114a 1.1007 2.1
96a -5.7530 114a 1.1007 4.3
97a -5.5872 115a 1.1365 7.54
97a -5.5872 116a 1.1752 1.32
97a -5.5872 117a 1.2659 2.01
97a -5.5872 118a 1.3160 1.84

194 singlet∆E (eV): 6.16Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 108a 0.4645 8.95
92a -6.1804 107a 0.4087 1.43
92a -6.1804 111a 0.8450 1.46
93a -6.1216 109a 0.6887 5.19
95a -5.8354 111a 0.8450 4.36
95a -5.8354 113a 0.9552 2.5
96a -5.7530 111a 0.8450 1.39
96a -5.7530 116a 1.1752 1.17
96a -5.7530 118a 1.3160 1.25
97a -5.5872 116a 1.1752 1.5

195 singlet∆E (eV): 6.17Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 107a 0.4087 5.32
92a -6.1804 109a 0.6887 4.46
92a -6.1804 114a 1.1007 3.67
95a -5.8354 112a 0.8609 3.74
95a -5.8354 113a 0.9552 2.14
96a -5.7530 114a 1.1007 3.23
97a -5.5872 119a 1.4080 2.2
98a -5.4698 116a 1.1752 6.56
98a -5.4698 117a 1.2659 1.47
98a -5.4698 118a 1.3160 2.81

196 singlet∆E (eV): 6.17Osc. strength : 1.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 109a 0.6887 1.57
96a -5.7530 114a 1.1007 3.12
98a -5.4698 115a 1.1365 1.2
98a -5.4698 116a 1.1752 2.24
99a -5.2710 120a 1.4733 1.02
99a -5.2710 123a 1.6510 1.46
100a -4.7346 120a 1.4733 1.3
100a -4.7346 123a 1.6510 2.69
100a -4.7346 124a 1.7735 4.54
100a -4.7346 125a 1.9084 6.67

197 singlet∆E (eV): 6.17Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 109a 0.6887 6.23
96a -5.7530 116a 1.1752 1.32
97a -5.5872 118a 1.3160 1.75
98a -5.4698 118a 1.3160 1.1
98a -5.4698 119a 1.4080 1.62
99a -5.2710 120a 1.4733 2.12
99a -5.2710 121a 1.4941 1.2
100a -4.7346 120a 1.4733 1.13
100a -4.7346 123a 1.6510 1.04
100a -4.7346 124a 1.7735 1.22

198 singlet∆E (eV): 6.18Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1804 109a 0.6887 1.58
93a -6.1216 109a 0.6887 3.64
96a -5.7530 114a 1.1007 2.83
96a -5.7530 117a 1.2659 1.13
96a -5.7530 118a 1.3160 1.11
97a -5.5872 118a 1.3160 3.66
98a -5.4698 116a 1.1752 2.73
98a -5.4698 118a 1.3160 6.18
98a -5.4698 119a 1.4080 2.33
101a -4.7294 123a 1.6510 3.51

199 singlet∆E (eV): 6.19Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1216 109a 0.6887 2.31
95a -5.8354 110a 0.7635 1.88
95a -5.8354 112a 0.8609 2.5
95a -5.8354 113a 0.9552 1.3
96a -5.7530 111a 0.8450 1.19
96a -5.7530 114a 1.1007 7.11
96a -5.7530 116a 1.1752 1.95
98a -5.4698 117a 1.2659 1.01
99a -5.2710 118a 1.3160 1.36
100a -4.7346 126a 1.9326 1.79

200 singlet∆E (eV): 6.19Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.3034 107a 0.4087 2.35
91a -6.3034 109a 0.6887 1.83
92a -6.1804 109a 0.6887 4.08
93a -6.1216 109a 0.6887 5.2
94a -5.9951 111a 0.8450 1.33
94a -5.9951 112a 0.8609 4.07
95a -5.8354 110a 0.7635 2.68
95a -5.8354 112a 0.8609 22.41
95a -5.8354 114a 1.1007 3.04
96a -5.7530 112a 0.8609 1.15

Final results

Total Energy -1929.58655568 Eh
Final Single Point Energy -1929.5344182
CPCM Dielectric -0.87010273 Eh
Nuclear Repulsion 2596.53702675 Eh

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